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

C20H20ClN7O3 — CID 140960056

IUPAC(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-piperazin-1-yl-3-pyridinyl]methanone
SMILESCc1[nH]nc(Nc2cc(N3CCNCC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C20H20ClN7O3/c1-12-18(28(30)31)20(26-25-12)24-16-10-17(27-8-6-22-7-9-27)23-11-14(16)19(29)13-4-2-3-5-15(13)21/h2-5,10-11,22H,6-9H2,1H3,(H2,23,24,25,26)
InChIKeyAZDLHLNKIGPDJN-UHFFFAOYSA-N
MW441.88 g/mol
LogP3.06
Rot. Bonds6

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

(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-piperazin-1-yl-3-pyridinyl]methanone (PubChem CID 140960056) has the molecular formula C20H20ClN7O3 and a molecular weight of 441.88 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-piperazin-1-yl-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-piperazin-1-yl-3-pyridinyl]methanone
PubChem CID140960056
Molecular FormulaC20H20ClN7O3
Molecular Weight441.88 g/mol
Exact Mass441.13
IUPAC Name(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-piperazin-1-yl-3-pyridinyl]methanone
SMILESCc1[nH]nc(Nc2cc(N3CCNCC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C20H20ClN7O3/c1-12-18(28(30)31)20(26-25-12)24-16-10-17(27-8-6-22-7-9-27)23-11-14(16)19(29)13-4-2-3-5-15(13)21/h2-5,10-11,22H,6-9H2,1H3,(H2,23,24,25,26)
InChIKeyAZDLHLNKIGPDJN-UHFFFAOYSA-N
XLogP3.06
TPSA129.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-piperazin-1-yl-3-pyridinyl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-piperazin-1-yl-3-pyridinyl]methanone (CID 140960056) is (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-piperazin-1-yl-3-pyridinyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-piperazin-1-yl-3-pyridinyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-piperazin-1-yl-3-pyridinyl]methanone is Cc1[nH]nc(Nc2cc(N3CCNCC3)ncc2C(=O)c2ccccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-piperazin-1-yl-3-pyridinyl]methanone?
The InChIKey is AZDLHLNKIGPDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O3/c1-12-18(28(30)31)20(26-25-12)24-16-10-17(27-8-6-22-7-9-27)23-11-14(16)19(29)13-4-2-3-5-15(13)21/h2-5,10-11,22H,6-9H2,1H3,(H2,23,24,25,26).
What are the key properties of (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-piperazin-1-yl-3-pyridinyl]methanone?
(2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-piperazin-1-yl-3-pyridinyl]methanone has a molecular weight of 441.88 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)amino]-6-piperazin-1-yl-3-pyridinyl]methanone is sourced from PubChem (CID 140960056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).