N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

C14H14ClN7O4 — CID 19588620

IUPACN-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)NCCn2cc(Cl)cn2)c1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H14ClN7O4/c1-9-12(8-21-7-11(5-18-21)22(24)25)13(19-26-9)14(23)16-2-3-20-6-10(15)4-17-20/h4-7H,2-3,8H2,1H3,(H,16,23)
InChIKeyNCQQVDJRENWXBC-UHFFFAOYSA-N
MW379.76 g/mol
LogP1.42
Rot. Bonds7

About N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide

N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 19588620) has the molecular formula C14H14ClN7O4 and a molecular weight of 379.76 g/mol. Its IUPAC name is N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
PubChem CID19588620
Molecular FormulaC14H14ClN7O4
Molecular Weight379.76 g/mol
Exact Mass379.08
IUPAC NameN-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)NCCn2cc(Cl)cn2)c1Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H14ClN7O4/c1-9-12(8-21-7-11(5-18-21)22(24)25)13(19-26-9)14(23)16-2-3-20-6-10(15)4-17-20/h4-7H,2-3,8H2,1H3,(H,16,23)
InChIKeyNCQQVDJRENWXBC-UHFFFAOYSA-N
XLogP1.42
TPSA133.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-chloropyrazol-1-yl)methyl]-5-methyl-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide
CID 19442052
2-(4-chloropyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
CID 19281846
N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442457
5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442422
4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide
CID 19442009
N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19589970
2-(4-chloropyrazol-1-yl)-2-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281860
5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442400
5-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442429
N-[2-(4-chloropyrazol-1-yl)ethyl]-4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19490613
4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-(1-phenylethyl)-1,2-oxazole-3-carboxamide
CID 19441991
4-chloro-N-[2-(4-nitropyrazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 19574664

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide (CID 19588620) is N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)NCCn2cc(Cl)cn2)c1Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is NCQQVDJRENWXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN7O4/c1-9-12(8-21-7-11(5-18-21)22(24)25)13(19-26-9)14(23)16-2-3-20-6-10(15)4-17-20/h4-7H,2-3,8H2,1H3,(H,16,23).
What are the key properties of N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide?
N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 379.76 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19588620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).