5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide

C14H12ClN7O4 — CID 169403799

IUPAC5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide
SMILESCOc1cc(-c2n[nH]nc2C(N)=O)ccc1Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C14H12ClN7O4/c1-26-10-4-7(11-12(13(16)23)18-20-17-11)2-3-8(10)5-21-6-9(15)14(19-21)22(24)25/h2-4,6H,5H2,1H3,(H2,16,23)(H,17,18,20)
InChIKeyCHAPJSMWVSUUKF-UHFFFAOYSA-N
MW377.75 g/mol
LogP1.39
Rot. Bonds6

About 5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide

5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide (PubChem CID 169403799) has the molecular formula C14H12ClN7O4 and a molecular weight of 377.75 g/mol. Its IUPAC name is 5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide
PubChem CID169403799
Molecular FormulaC14H12ClN7O4
Molecular Weight377.75 g/mol
Exact Mass377.06
IUPAC Name5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide
SMILESCOc1cc(-c2n[nH]nc2C(N)=O)ccc1Cn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C14H12ClN7O4/c1-26-10-4-7(11-12(13(16)23)18-20-17-11)2-3-8(10)5-21-6-9(15)14(19-21)22(24)25/h2-4,6H,5H2,1H3,(H2,16,23)(H,17,18,20)
InChIKeyCHAPJSMWVSUUKF-UHFFFAOYSA-N
XLogP1.39
TPSA154.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.75
LogP ≤ 51.39
H-Bond Donors ≤ 52
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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Related Compounds

[[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea
CID 168533100
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
[[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea
CID 168534904
2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397019
dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388302
5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169404272
ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate
CID 170885327
5-[3-(diethylaminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402966
5-(4-methoxy-3-phenylmethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402081
5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402338
5-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403158
5-(3-methoxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169403259

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide (CID 169403799) is 5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide is COc1cc(-c2n[nH]nc2C(N)=O)ccc1Cn1cc(Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide?
The InChIKey is CHAPJSMWVSUUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN7O4/c1-26-10-4-7(11-12(13(16)23)18-20-17-11)2-3-8(10)5-21-6-9(15)14(19-21)22(24)25/h2-4,6H,5H2,1H3,(H2,16,23)(H,17,18,20).
What are the key properties of 5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide?
5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide has a molecular weight of 377.75 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 169403799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).