ethyl 1-[3-[1-(benzenesulfonyl)piperidin-3-yl]phenyl]-5-[[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]pyrazole-4-carboxylate

C30H34N6O4S — CID 129024502

IUPACethyl 1-[3-[1-(benzenesulfonyl)piperidin-3-yl]phenyl]-5-[[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C3CCCN(S(=O)(=O)c4ccccc4)C3)c2)c1CC1C[C@H]1c1cn(C)nn1
InChIInChI=1S/C30H34N6O4S/c1-3-40-30(37)27-18-31-36(29(27)17-23-16-26(23)28-20-34(2)33-32-28)24-11-7-9-21(15-24)22-10-8-14-35(19-22)41(38,39)25-12-5-4-6-13-25/h4-7,9,11-13,15,18,20,22-23,26H,3,8,10,14,16-17,19H2,1-2H3/t22?,23?,26-/m1/s1
InChIKeyYPNUCIPNTIAUIY-QGPIEZSZSA-N
MW574.71 g/mol
LogP4.09
Rot. Bonds9

About ethyl 1-[3-[1-(benzenesulfonyl)piperidin-3-yl]phenyl]-5-[[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]pyrazole-4-carboxylate

ethyl 1-[3-[1-(benzenesulfonyl)piperidin-3-yl]phenyl]-5-[[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]pyrazole-4-carboxylate (PubChem CID 129024502) has the molecular formula C30H34N6O4S and a molecular weight of 574.71 g/mol. Its IUPAC name is ethyl 1-[3-[1-(benzenesulfonyl)piperidin-3-yl]phenyl]-5-[[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[1-(benzenesulfonyl)piperidin-3-yl]phenyl]-5-[[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]pyrazole-4-carboxylate
PubChem CID129024502
Molecular FormulaC30H34N6O4S
Molecular Weight574.71 g/mol
Exact Mass574.24
IUPAC Nameethyl 1-[3-[1-(benzenesulfonyl)piperidin-3-yl]phenyl]-5-[[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C3CCCN(S(=O)(=O)c4ccccc4)C3)c2)c1CC1C[C@H]1c1cn(C)nn1
InChIInChI=1S/C30H34N6O4S/c1-3-40-30(37)27-18-31-36(29(27)17-23-16-26(23)28-20-34(2)33-32-28)24-11-7-9-21(15-24)22-10-8-14-35(19-22)41(38,39)25-12-5-4-6-13-25/h4-7,9,11-13,15,18,20,22-23,26H,3,8,10,14,16-17,19H2,1-2H3/t22?,23?,26-/m1/s1
InChIKeyYPNUCIPNTIAUIY-QGPIEZSZSA-N
XLogP4.09
TPSA112.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.71
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[1-(2-phenylethyl)piperidin-3-yl]phenyl]pyrazole-4-carboxylate
CID 126749414
ethyl 1-[3-[(3R)-3-hydroxypiperidin-1-yl]phenyl]-5-[(2R)-3-imino-2-(1-methyltriazol-4-yl)propyl]pyrazole-4-carboxylate
CID 145289974
ethyl 1-[3-(3-hydrazinylphenyl)phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 139351705
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
methyl 1-[3-[(3S)-3-(2-cyclohexylethyl)piperidin-1-yl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126749380
2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118769465
ethyl 1-[3-[3-[(1S)-1-cyclohexylethoxy]-2-fluorophenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 126754409
ethyl 5-cyclopropyl-1-[3-[(1R,3R)-3-(6,6-dimethyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl)cyclohexyl]phenyl]pyrazole-4-carboxylate
CID 129024687
methyl 1-[3-[(1S,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 157468717
ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
CID 140918716
ethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate
CID 100659615
2-[3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
CID 24862857

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[1-(benzenesulfonyl)piperidin-3-yl]phenyl]-5-[[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[1-(benzenesulfonyl)piperidin-3-yl]phenyl]-5-[[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]pyrazole-4-carboxylate (CID 129024502) is ethyl 1-[3-[1-(benzenesulfonyl)piperidin-3-yl]phenyl]-5-[[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[1-(benzenesulfonyl)piperidin-3-yl]phenyl]-5-[[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[1-(benzenesulfonyl)piperidin-3-yl]phenyl]-5-[[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(C3CCCN(S(=O)(=O)c4ccccc4)C3)c2)c1CC1C[C@H]1c1cn(C)nn1.
What is the InChIKey of ethyl 1-[3-[1-(benzenesulfonyl)piperidin-3-yl]phenyl]-5-[[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]pyrazole-4-carboxylate?
The InChIKey is YPNUCIPNTIAUIY-QGPIEZSZSA-N. The full InChI is InChI=1S/C30H34N6O4S/c1-3-40-30(37)27-18-31-36(29(27)17-23-16-26(23)28-20-34(2)33-32-28)24-11-7-9-21(15-24)22-10-8-14-35(19-22)41(38,39)25-12-5-4-6-13-25/h4-7,9,11-13,15,18,20,22-23,26H,3,8,10,14,16-17,19H2,1-2H3/t22?,23?,26-/m1/s1.
What are the key properties of ethyl 1-[3-[1-(benzenesulfonyl)piperidin-3-yl]phenyl]-5-[[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]pyrazole-4-carboxylate?
ethyl 1-[3-[1-(benzenesulfonyl)piperidin-3-yl]phenyl]-5-[[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]pyrazole-4-carboxylate has a molecular weight of 574.71 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[1-(benzenesulfonyl)piperidin-3-yl]phenyl]-5-[[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 129024502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).