1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C21H21N3O2 — CID 144533815

IUPAC1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCNc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C
InChIInChI=1S/C21H21N3O2/c1-22-19-18(13-23-24(19)2)16-5-3-14(4-6-16)15-7-9-17(10-8-15)21(11-12-21)20(25)26/h3-10,13,22H,11-12H2,1-2H3,(H,25,26)
InChIKeyVBXMZVIKSQYDRY-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.91
Rot. Bonds5

About 1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 144533815) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID144533815
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCNc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C
InChIInChI=1S/C21H21N3O2/c1-22-19-18(13-23-24(19)2)16-5-3-14(4-6-16)15-7-9-17(10-8-15)21(11-12-21)20(25)26/h3-10,13,22H,11-12H2,1-2H3,(H,25,26)
InChIKeyVBXMZVIKSQYDRY-UHFFFAOYSA-N
XLogP3.91
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71462859
1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70819224
1-[4-[4-[5-[(6-chloropyrazin-2-yl)methyl]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 157378479
1-[4-[4-[5-(methylamino)-1H-pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144534226
methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 70819505
1-[4-[4-[5-(carboxyamino)-1-methylpyrazol-4-yl]-2-chloro-5-fluorophenyl]phenyl]cyclopropane-1-carboxylic acid
CID 123787385
3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid
CID 70819452
4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 70819347
1-[4-[6-[1-methyl-5-[(6-prop-1-en-2-ylpyrazin-2-yl)amino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
CID 151603181
methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
CID 70819364
1-[4-[4-[1-cyclopropyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144534153
ethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 70819257

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 144533815) is 1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CNc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)cnn1C.
What is the InChIKey of 1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VBXMZVIKSQYDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-22-19-18(13-23-24(19)2)16-5-3-14(4-6-16)15-7-9-17(10-8-15)21(11-12-21)20(25)26/h3-10,13,22H,11-12H2,1-2H3,(H,25,26).
What are the key properties of 1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 144533815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).