(2-chlorophenyl)-[6-cyclopropyl-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone

C19H16ClN5O3 — CID 137473108

IUPAC(2-chlorophenyl)-[6-cyclopropyl-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone
SMILESCc1[nH]nc(Nc2cc(C3CC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C19H16ClN5O3/c1-10-17(25(27)28)19(24-23-10)22-16-8-15(11-6-7-11)21-9-13(16)18(26)12-4-2-3-5-14(12)20/h2-5,8-9,11H,6-7H2,1H3,(H2,21,22,23,24)
InChIKeyIGTAZMHKBXEIPO-UHFFFAOYSA-N
MW397.82 g/mol
LogP4.53
Rot. Bonds6

About (2-chlorophenyl)-[6-cyclopropyl-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone

(2-chlorophenyl)-[6-cyclopropyl-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone (PubChem CID 137473108) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is (2-chlorophenyl)-[6-cyclopropyl-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[6-cyclopropyl-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone
PubChem CID137473108
Molecular FormulaC19H16ClN5O3
Molecular Weight397.82 g/mol
Exact Mass397.09
IUPAC Name(2-chlorophenyl)-[6-cyclopropyl-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone
SMILESCc1[nH]nc(Nc2cc(C3CC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C19H16ClN5O3/c1-10-17(25(27)28)19(24-23-10)22-16-8-15(11-6-7-11)21-9-13(16)18(26)12-4-2-3-5-14(12)20/h2-5,8-9,11H,6-7H2,1H3,(H2,21,22,23,24)
InChIKeyIGTAZMHKBXEIPO-UHFFFAOYSA-N
XLogP4.53
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[6-cyclopropyl-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone?
The IUPAC name of (2-chlorophenyl)-[6-cyclopropyl-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone (CID 137473108) is (2-chlorophenyl)-[6-cyclopropyl-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[6-cyclopropyl-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[6-cyclopropyl-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone is Cc1[nH]nc(Nc2cc(C3CC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of (2-chlorophenyl)-[6-cyclopropyl-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone?
The InChIKey is IGTAZMHKBXEIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c1-10-17(25(27)28)19(24-23-10)22-16-8-15(11-6-7-11)21-9-13(16)18(26)12-4-2-3-5-14(12)20/h2-5,8-9,11H,6-7H2,1H3,(H2,21,22,23,24).
What are the key properties of (2-chlorophenyl)-[6-cyclopropyl-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone?
(2-chlorophenyl)-[6-cyclopropyl-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone has a molecular weight of 397.82 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[6-cyclopropyl-4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-3-pyridinyl]methanone is sourced from PubChem (CID 137473108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).