N-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine

C14H17ClN4O2 — CID 133423548

IUPACN-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(N(C)Cc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN4O2/c1-4-12-13(19(20)21)14(18(3)16-12)17(2)9-10-5-7-11(15)8-6-10/h5-8H,4,9H2,1-3H3
InChIKeyOXGVTTIBTYUJQO-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.18
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine

N-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine (PubChem CID 133423548) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine
PubChem CID133423548
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC NameN-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(N(C)Cc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN4O2/c1-4-12-13(19(20)21)14(18(3)16-12)17(2)9-10-5-7-11(15)8-6-10/h5-8H,4,9H2,1-3H3
InChIKeyOXGVTTIBTYUJQO-UHFFFAOYSA-N
XLogP3.18
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine (CID 133423548) is N-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine is CCc1nn(C)c(N(C)Cc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is OXGVTTIBTYUJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-4-12-13(19(20)21)14(18(3)16-12)17(2)9-10-5-7-11(15)8-6-10/h5-8H,4,9H2,1-3H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine?
N-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 308.77 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-ethyl-N,1-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133423548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).