N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide

C16H15ClN6O3 — CID 19266510

IUPACN-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(=O)Nc2cccc(Cn3cc(Cl)cn3)c2)nn1C
InChIInChI=1S/C16H15ClN6O3/c1-10-15(23(25)26)14(20-21(10)2)16(24)19-13-5-3-4-11(6-13)8-22-9-12(17)7-18-22/h3-7,9H,8H2,1-2H3,(H,19,24)
InChIKeyJBYAMDHCPFFOER-UHFFFAOYSA-N
MW374.79 g/mol
LogP2.79
Rot. Bonds5

About N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide

N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide (PubChem CID 19266510) has the molecular formula C16H15ClN6O3 and a molecular weight of 374.79 g/mol. Its IUPAC name is N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
PubChem CID19266510
Molecular FormulaC16H15ClN6O3
Molecular Weight374.79 g/mol
Exact Mass374.09
IUPAC NameN-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(=O)Nc2cccc(Cn3cc(Cl)cn3)c2)nn1C
InChIInChI=1S/C16H15ClN6O3/c1-10-15(23(25)26)14(20-21(10)2)16(24)19-13-5-3-4-11(6-13)8-22-9-12(17)7-18-22/h3-7,9H,8H2,1-2H3,(H,19,24)
InChIKeyJBYAMDHCPFFOER-UHFFFAOYSA-N
XLogP2.79
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266531
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19529960
4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803339
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474875
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511020
4-chloro-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1-ethylpyrazole-3-carboxamide
CID 19263371
N-(1-benzyl-4-chloropyrazol-3-yl)-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266540
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472126
4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266265
3-(4-bromo-3-methylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]propanamide
CID 19565652
[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid
CID 130338861
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
CID 19263693

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide (CID 19266510) is N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide is Cc1c([N+](=O)[O-])c(C(=O)Nc2cccc(Cn3cc(Cl)cn3)c2)nn1C.
What is the InChIKey of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is JBYAMDHCPFFOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN6O3/c1-10-15(23(25)26)14(20-21(10)2)16(24)19-13-5-3-4-11(6-13)8-22-9-12(17)7-18-22/h3-7,9H,8H2,1-2H3,(H,19,24).
What are the key properties of N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 374.79 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19266510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).