1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

C35H36N6O2 — CID 126754790

IUPAC1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
SMILESCCC1Cc2ccccc2CN(Cc2cccc(-c3cccc(-n4ncc(C(=O)O)c4[C@@H]4C[C@H]4c4cn(C)nn4)c3)c2)C1
InChIInChI=1S/C35H36N6O2/c1-3-23-14-26-9-4-5-10-28(26)21-40(19-23)20-24-8-6-11-25(15-24)27-12-7-13-29(16-27)41-34(32(18-36-41)35(42)43)31-17-30(31)33-22-39(2)38-37-33/h4-13,15-16,18,22-23,30-31H,3,14,17,19-21H2,1-2H3,(H,42,43)/t23?,30-,31-/m1/s1
InChIKeyCRDUDAIHTGFVLU-BACCKDGZSA-N
MW572.71 g/mol
LogP6.22
Rot. Bonds8

About 1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 126754790) has the molecular formula C35H36N6O2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
PubChem CID126754790
Molecular FormulaC35H36N6O2
Molecular Weight572.71 g/mol
Exact Mass572.29
IUPAC Name1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
SMILESCCC1Cc2ccccc2CN(Cc2cccc(-c3cccc(-n4ncc(C(=O)O)c4[C@@H]4C[C@H]4c4cn(C)nn4)c3)c2)C1
InChIInChI=1S/C35H36N6O2/c1-3-23-14-26-9-4-5-10-28(26)21-40(19-23)20-24-8-6-11-25(15-24)27-12-7-13-29(16-27)41-34(32(18-36-41)35(42)43)31-17-30(31)33-22-39(2)38-37-33/h4-13,15-16,18,22-23,30-31H,3,14,17,19-21H2,1-2H3,(H,42,43)/t23?,30-,31-/m1/s1
InChIKeyCRDUDAIHTGFVLU-BACCKDGZSA-N
XLogP6.22
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid with MolForge

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Related Compounds

1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one
CID 129024774
1-[3-[3-(cyclohexylmethoxy)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754708
ethyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate;methyl 1-[3-[3-(chloromethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 158154832
1-[3-[[2-(cycloheptylmethyl)imidazol-1-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 135124356
methyl 1-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754740
1-[3-[[(4S)-4-butyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 146422547
1-[3-[3-[(1R)-1-cycloheptylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754201
1-[3-[3-[(4-methoxycyclohexyl)methoxy]phenyl]phenyl]-5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 139351745
1-[3-[5-(cyclohexylmethoxy)-3-pyridinyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
CID 126754401
methyl 1-[3-(chloromethyl)phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 135124275
5-[(1R,2R)-2-(1-benzyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754364
5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(oxan-2-ylmethoxy)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754197

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 126754790) is 1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is CCC1Cc2ccccc2CN(Cc2cccc(-c3cccc(-n4ncc(C(=O)O)c4[C@@H]4C[C@H]4c4cn(C)nn4)c3)c2)C1.
What is the InChIKey of 1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
The InChIKey is CRDUDAIHTGFVLU-BACCKDGZSA-N. The full InChI is InChI=1S/C35H36N6O2/c1-3-23-14-26-9-4-5-10-28(26)21-40(19-23)20-24-8-6-11-25(15-24)27-12-7-13-29(16-27)41-34(32(18-36-41)35(42)43)31-17-30(31)33-22-39(2)38-37-33/h4-13,15-16,18,22-23,30-31H,3,14,17,19-21H2,1-2H3,(H,42,43)/t23?,30-,31-/m1/s1.
What are the key properties of 1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?
1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 572.71 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(4-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methyl]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 126754790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).