(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone

C31H34ClN7O4 — CID 140960064

IUPAC(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone
SMILESCCN1CCN(Cc2cc(Nc3nn(Cc4ccc(OC)cc4)c(C)c3[N+](=O)[O-])c(C(=O)c3ccccc3Cl)cn2)CC1
InChIInChI=1S/C31H34ClN7O4/c1-4-36-13-15-37(16-14-36)20-23-17-28(26(18-33-23)30(40)25-7-5-6-8-27(25)32)34-31-29(39(41)42)21(2)38(35-31)19-22-9-11-24(43-3)12-10-22/h5-12,17-18H,4,13-16,19-20H2,1-3H3,(H,33,34,35)
InChIKeyUJNBYMRQHGWHRE-UHFFFAOYSA-N
MW604.11 g/mol
LogP5.32
Rot. Bonds11

About (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone

(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone (PubChem CID 140960064) has the molecular formula C31H34ClN7O4 and a molecular weight of 604.11 g/mol. Its IUPAC name is (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone
PubChem CID140960064
Molecular FormulaC31H34ClN7O4
Molecular Weight604.11 g/mol
Exact Mass603.24
IUPAC Name(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone
SMILESCCN1CCN(Cc2cc(Nc3nn(Cc4ccc(OC)cc4)c(C)c3[N+](=O)[O-])c(C(=O)c3ccccc3Cl)cn2)CC1
InChIInChI=1S/C31H34ClN7O4/c1-4-36-13-15-37(16-14-36)20-23-17-28(26(18-33-23)30(40)25-7-5-6-8-27(25)32)34-31-29(39(41)42)21(2)38(35-31)19-22-9-11-24(43-3)12-10-22/h5-12,17-18H,4,13-16,19-20H2,1-3H3,(H,33,34,35)
InChIKeyUJNBYMRQHGWHRE-UHFFFAOYSA-N
XLogP5.32
TPSA118.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.11
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone with MolForge

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Related Compounds

CID 135134817
CID 135134817
CID 137462372
CID 137462372
CID 137462375
CID 137462375
CID 137462379
CID 137462379
CID 137462382
CID 137462382
CID 137473169
CID 137473169
CID 137473170
CID 137473170
CID 140960053
CID 140960053
CID 140960054
CID 140960054
CID 140960057
CID 140960057
CID 140960058
CID 140960058
CID 140960061
CID 140960061

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone?
The IUPAC name of (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone (CID 140960064) is (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone is CCN1CCN(Cc2cc(Nc3nn(Cc4ccc(OC)cc4)c(C)c3[N+](=O)[O-])c(C(=O)c3ccccc3Cl)cn2)CC1.
What is the InChIKey of (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone?
The InChIKey is UJNBYMRQHGWHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O4/c1-4-36-13-15-37(16-14-36)20-23-17-28(26(18-33-23)30(40)25-7-5-6-8-27(25)32)34-31-29(39(41)42)21(2)38(35-31)19-22-9-11-24(43-3)12-10-22/h5-12,17-18H,4,13-16,19-20H2,1-3H3,(H,33,34,35).
What are the key properties of (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone?
(2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone has a molecular weight of 604.11 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[6-[(4-ethylpiperazin-1-yl)methyl]-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 140960064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).