N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitropyrazolidine-3-carboxamide

C14H15ClN6O3 — CID 78207769

IUPACN-(1-benzylpyrazol-3-yl)-4-chloro-5-nitropyrazolidine-3-carboxamide
SMILESO=C(Nc1ccn(Cc2ccccc2)n1)C1NNC([N+](=O)[O-])C1Cl
InChIInChI=1S/C14H15ClN6O3/c15-11-12(17-18-13(11)21(23)24)14(22)16-10-6-7-20(19-10)8-9-4-2-1-3-5-9/h1-7,11-13,17-18H,8H2,(H,16,19,22)
InChIKeyYKKVZRVAYLRASZ-UHFFFAOYSA-N
MW350.77 g/mol
LogP0.56
Rot. Bonds5

About N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitropyrazolidine-3-carboxamide

N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitropyrazolidine-3-carboxamide (PubChem CID 78207769) has the molecular formula C14H15ClN6O3 and a molecular weight of 350.77 g/mol. Its IUPAC name is N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitropyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-3-yl)-4-chloro-5-nitropyrazolidine-3-carboxamide
PubChem CID78207769
Molecular FormulaC14H15ClN6O3
Molecular Weight350.77 g/mol
Exact Mass350.09
IUPAC NameN-(1-benzylpyrazol-3-yl)-4-chloro-5-nitropyrazolidine-3-carboxamide
SMILESO=C(Nc1ccn(Cc2ccccc2)n1)C1NNC([N+](=O)[O-])C1Cl
InChIInChI=1S/C14H15ClN6O3/c15-11-12(17-18-13(11)21(23)24)14(22)16-10-6-7-20(19-10)8-9-4-2-1-3-5-9/h1-7,11-13,17-18H,8H2,(H,16,19,22)
InChIKeyYKKVZRVAYLRASZ-UHFFFAOYSA-N
XLogP0.56
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.77
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide
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1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea
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N-(1-benzylpyrazol-3-yl)-3-methylbenzamide
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CID 96504366
N-(1-benzylpyrazol-3-yl)-4-ethylbenzamide
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CID 19283649
1-(1-benzylpyrazol-3-yl)-3-(4-methoxyphenyl)urea
CID 17266369
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CID 47048680

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitropyrazolidine-3-carboxamide?
The IUPAC name of N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitropyrazolidine-3-carboxamide (CID 78207769) is N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitropyrazolidine-3-carboxamide.
What is the SMILES notation for N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitropyrazolidine-3-carboxamide?
The canonical SMILES for N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitropyrazolidine-3-carboxamide is O=C(Nc1ccn(Cc2ccccc2)n1)C1NNC([N+](=O)[O-])C1Cl.
What is the InChIKey of N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitropyrazolidine-3-carboxamide?
The InChIKey is YKKVZRVAYLRASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6O3/c15-11-12(17-18-13(11)21(23)24)14(22)16-10-6-7-20(19-10)8-9-4-2-1-3-5-9/h1-7,11-13,17-18H,8H2,(H,16,19,22).
What are the key properties of N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitropyrazolidine-3-carboxamide?
N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitropyrazolidine-3-carboxamide has a molecular weight of 350.77 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-3-yl)-4-chloro-5-nitropyrazolidine-3-carboxamide is sourced from PubChem (CID 78207769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).