3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine

C16H14ClN5O2 — CID 133449211

IUPAC3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
SMILESCn1cc(CNc2ncc([N+](=O)[O-])cc2Cl)c(-c2ccccc2)n1
InChIInChI=1S/C16H14ClN5O2/c1-21-10-12(15(20-21)11-5-3-2-4-6-11)8-18-16-14(17)7-13(9-19-16)22(23)24/h2-7,9-10H,8H2,1H3,(H,18,19)
InChIKeyLOUJZQHEGCGQQS-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.66
Rot. Bonds5

About 3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine

3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine (PubChem CID 133449211) has the molecular formula C16H14ClN5O2 and a molecular weight of 343.77 g/mol. Its IUPAC name is 3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
PubChem CID133449211
Molecular FormulaC16H14ClN5O2
Molecular Weight343.77 g/mol
Exact Mass343.08
IUPAC Name3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
SMILESCn1cc(CNc2ncc([N+](=O)[O-])cc2Cl)c(-c2ccccc2)n1
InChIInChI=1S/C16H14ClN5O2/c1-21-10-12(15(20-21)11-5-3-2-4-6-11)8-18-16-14(17)7-13(9-19-16)22(23)24/h2-7,9-10H,8H2,1H3,(H,18,19)
InChIKeyLOUJZQHEGCGQQS-UHFFFAOYSA-N
XLogP3.66
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.66
H-Bond Donors ≤ 51
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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Related Compounds

3-bromo-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449094
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide
CID 133449076
5-chloro-6-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]pyridine-3-carboxamide
CID 133449160
2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133464035
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide
CID 133449174
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133449248
6-methyl-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133449223
methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate
CID 133464015
[2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol
CID 133449049
1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol
CID 133326381
3-chloro-N-[(4,5-dichloro-1-methylpyrrol-2-yl)methyl]-5-nitropyridin-2-amine
CID 133380325
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133449244

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine (CID 133449211) is 3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine is Cn1cc(CNc2ncc([N+](=O)[O-])cc2Cl)c(-c2ccccc2)n1.
What is the InChIKey of 3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine?
The InChIKey is LOUJZQHEGCGQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2/c1-21-10-12(15(20-21)11-5-3-2-4-6-11)8-18-16-14(17)7-13(9-19-16)22(23)24/h2-7,9-10H,8H2,1H3,(H,18,19).
What are the key properties of 3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine?
3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine has a molecular weight of 343.77 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 133449211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).