1-phenylcyclopropane-1-carboxylic acid;1-phenyl-N-(1-pyrimidin-4-ylpyrazol-3-yl)cyclopropane-1-carboxamide;1-pyrimidin-4-ylpyrazol-3-amine

C34H32N10O3 — CID 159746181

IUPAC1-phenylcyclopropane-1-carboxylic acid;1-phenyl-N-(1-pyrimidin-4-ylpyrazol-3-yl)cyclopropane-1-carboxamide;1-pyrimidin-4-ylpyrazol-3-amine
SMILESNc1ccn(-c2ccncn2)n1.O=C(Nc1ccn(-c2ccncn2)n1)C1(c2ccccc2)CC1.O=C(O)C1(c2ccccc2)CC1
InChIInChI=1S/C17H15N5O.C10H10O2.C7H7N5/c23-16(17(8-9-17)13-4-2-1-3-5-13)20-14-7-11-22(21-14)15-6-10-18-12-19-15;11-9(12)10(6-7-10)8-4-2-1-3-5-8;8-6-2-4-12(11-6)7-1-3-9-5-10-7/h1-7,10-12H,8-9H2,(H,20,21,23);1-5H,6-7H2,(H,11,12);1-5H,(H2,8,11)
InChIKeyNDBMSTBEWPEQNG-UHFFFAOYSA-N
MW628.70 g/mol
LogP4.38
Rot. Bonds7

About 1-phenylcyclopropane-1-carboxylic acid;1-phenyl-N-(1-pyrimidin-4-ylpyrazol-3-yl)cyclopropane-1-carboxamide;1-pyrimidin-4-ylpyrazol-3-amine

1-phenylcyclopropane-1-carboxylic acid;1-phenyl-N-(1-pyrimidin-4-ylpyrazol-3-yl)cyclopropane-1-carboxamide;1-pyrimidin-4-ylpyrazol-3-amine (PubChem CID 159746181) has the molecular formula C34H32N10O3 and a molecular weight of 628.70 g/mol. Its IUPAC name is 1-phenylcyclopropane-1-carboxylic acid;1-phenyl-N-(1-pyrimidin-4-ylpyrazol-3-yl)cyclopropane-1-carboxamide;1-pyrimidin-4-ylpyrazol-3-amine.

Molecular Properties

Compound Name1-phenylcyclopropane-1-carboxylic acid;1-phenyl-N-(1-pyrimidin-4-ylpyrazol-3-yl)cyclopropane-1-carboxamide;1-pyrimidin-4-ylpyrazol-3-amine
PubChem CID159746181
Molecular FormulaC34H32N10O3
Molecular Weight628.70 g/mol
Exact Mass628.27
IUPAC Name1-phenylcyclopropane-1-carboxylic acid;1-phenyl-N-(1-pyrimidin-4-ylpyrazol-3-yl)cyclopropane-1-carboxamide;1-pyrimidin-4-ylpyrazol-3-amine
SMILESNc1ccn(-c2ccncn2)n1.O=C(Nc1ccn(-c2ccncn2)n1)C1(c2ccccc2)CC1.O=C(O)C1(c2ccccc2)CC1
InChIInChI=1S/C17H15N5O.C10H10O2.C7H7N5/c23-16(17(8-9-17)13-4-2-1-3-5-13)20-14-7-11-22(21-14)15-6-10-18-12-19-15;11-9(12)10(6-7-10)8-4-2-1-3-5-8;8-6-2-4-12(11-6)7-1-3-9-5-10-7/h1-7,10-12H,8-9H2,(H,20,21,23);1-5H,6-7H2,(H,11,12);1-5H,(H2,8,11)
InChIKeyNDBMSTBEWPEQNG-UHFFFAOYSA-N
XLogP4.38
TPSA179.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

US10030027, Example 22A
CID 129242619
US10030027, Example 114A
CID 129242650
US10030027, Example 21B
CID 129242977
US10030027, Example 148A
CID 129242994
US10030027, Example 210B
CID 129242683
US10030027, Example 14B
CID 129243328
US11365185, Example 18B
CID 150960489
2-[3-[2-[[2-(4-Fluorophenyl)acetyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetic acid
CID 68747295
3-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
CID 129242954
3-[3-[(5R)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
CID 129243017
2-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetic acid
CID 129243030
3-[4-[(5R)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
CID 129243074

Frequently Asked Questions

What is the IUPAC name of 1-phenylcyclopropane-1-carboxylic acid;1-phenyl-N-(1-pyrimidin-4-ylpyrazol-3-yl)cyclopropane-1-carboxamide;1-pyrimidin-4-ylpyrazol-3-amine?
The IUPAC name of 1-phenylcyclopropane-1-carboxylic acid;1-phenyl-N-(1-pyrimidin-4-ylpyrazol-3-yl)cyclopropane-1-carboxamide;1-pyrimidin-4-ylpyrazol-3-amine (CID 159746181) is 1-phenylcyclopropane-1-carboxylic acid;1-phenyl-N-(1-pyrimidin-4-ylpyrazol-3-yl)cyclopropane-1-carboxamide;1-pyrimidin-4-ylpyrazol-3-amine.
What is the SMILES notation for 1-phenylcyclopropane-1-carboxylic acid;1-phenyl-N-(1-pyrimidin-4-ylpyrazol-3-yl)cyclopropane-1-carboxamide;1-pyrimidin-4-ylpyrazol-3-amine?
The canonical SMILES for 1-phenylcyclopropane-1-carboxylic acid;1-phenyl-N-(1-pyrimidin-4-ylpyrazol-3-yl)cyclopropane-1-carboxamide;1-pyrimidin-4-ylpyrazol-3-amine is Nc1ccn(-c2ccncn2)n1.O=C(Nc1ccn(-c2ccncn2)n1)C1(c2ccccc2)CC1.O=C(O)C1(c2ccccc2)CC1.
What is the InChIKey of 1-phenylcyclopropane-1-carboxylic acid;1-phenyl-N-(1-pyrimidin-4-ylpyrazol-3-yl)cyclopropane-1-carboxamide;1-pyrimidin-4-ylpyrazol-3-amine?
The InChIKey is NDBMSTBEWPEQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O.C10H10O2.C7H7N5/c23-16(17(8-9-17)13-4-2-1-3-5-13)20-14-7-11-22(21-14)15-6-10-18-12-19-15;11-9(12)10(6-7-10)8-4-2-1-3-5-8;8-6-2-4-12(11-6)7-1-3-9-5-10-7/h1-7,10-12H,8-9H2,(H,20,21,23);1-5H,6-7H2,(H,11,12);1-5H,(H2,8,11).
What are the key properties of 1-phenylcyclopropane-1-carboxylic acid;1-phenyl-N-(1-pyrimidin-4-ylpyrazol-3-yl)cyclopropane-1-carboxamide;1-pyrimidin-4-ylpyrazol-3-amine?
1-phenylcyclopropane-1-carboxylic acid;1-phenyl-N-(1-pyrimidin-4-ylpyrazol-3-yl)cyclopropane-1-carboxamide;1-pyrimidin-4-ylpyrazol-3-amine has a molecular weight of 628.70 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylcyclopropane-1-carboxylic acid;1-phenyl-N-(1-pyrimidin-4-ylpyrazol-3-yl)cyclopropane-1-carboxamide;1-pyrimidin-4-ylpyrazol-3-amine is sourced from PubChem (CID 159746181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).