1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

C25H25N5O4 — CID 19504909

IUPAC1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)C(C)n1cc(C(=O)O)cn1
InChIInChI=1S/C25H25N5O4/c1-16-23(27-24(31)18(3)29-15-20(13-26-29)25(32)33)17(2)30(28-16)14-19-8-7-11-22(12-19)34-21-9-5-4-6-10-21/h4-13,15,18H,14H2,1-3H3,(H,27,31)(H,32,33)
InChIKeyYKFSSVRENGEVES-UHFFFAOYSA-N
MW459.51 g/mol
LogP4.43
Rot. Bonds8

About 1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid

1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (PubChem CID 19504909) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
PubChem CID19504909
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
SMILESCc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)C(C)n1cc(C(=O)O)cn1
InChIInChI=1S/C25H25N5O4/c1-16-23(27-24(31)18(3)29-15-20(13-26-29)25(32)33)17(2)30(28-16)14-19-8-7-11-22(12-19)34-21-9-5-4-6-10-21/h4-13,15,18H,14H2,1-3H3,(H,27,31)(H,32,33)
InChIKeyYKFSSVRENGEVES-UHFFFAOYSA-N
XLogP4.43
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[1-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505087
2-(4-bromopyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19405897
4-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-4-oxobutanoate
CID 5184450
1-[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]-3-methylthiourea
CID 19679536
1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506246
2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19411981
3-(4-chloropyrazol-1-yl)-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
CID 19570438
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19404297
(1R,2R,3S,4R)-3-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124775003
(2S)-N-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-(4-phenylpyrazol-1-yl)propanamide
CID 124938375
(2R)-N-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-2-(4-phenylpyrazol-1-yl)propanamide
CID 124938376
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551684

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid (CID 19504909) is 1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)C(C)n1cc(C(=O)O)cn1.
What is the InChIKey of 1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is YKFSSVRENGEVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-16-23(27-24(31)18(3)29-15-20(13-26-29)25(32)33)17(2)30(28-16)14-19-8-7-11-22(12-19)34-21-9-5-4-6-10-21/h4-13,15,18H,14H2,1-3H3,(H,27,31)(H,32,33).
What are the key properties of 1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid?
1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 459.51 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3,5-dimethyl-1-[(3-phenoxyphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19504909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).