N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide

C16H13Cl3N6O3 — CID 19555640

IUPACN-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)Nc1nn(Cc2c(Cl)cccc2Cl)cc1Cl
InChIInChI=1S/C16H13Cl3N6O3/c17-12-2-1-3-13(18)11(12)8-24-9-14(19)16(22-24)21-15(26)4-5-23-7-10(6-20-23)25(27)28/h1-3,6-7,9H,4-5,8H2,(H,21,22,26)
InChIKeyDKNYGQJLTNIYFY-UHFFFAOYSA-N
MW443.68 g/mol
LogP4.03
Rot. Bonds7

About N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide

N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19555640) has the molecular formula C16H13Cl3N6O3 and a molecular weight of 443.68 g/mol. Its IUPAC name is N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID19555640
Molecular FormulaC16H13Cl3N6O3
Molecular Weight443.68 g/mol
Exact Mass442.01
IUPAC NameN-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)Nc1nn(Cc2c(Cl)cccc2Cl)cc1Cl
InChIInChI=1S/C16H13Cl3N6O3/c17-12-2-1-3-13(18)11(12)8-24-9-14(19)16(22-24)21-15(26)4-5-23-7-10(6-20-23)25(27)28/h1-3,6-7,9H,4-5,8H2,(H,21,22,26)
InChIKeyDKNYGQJLTNIYFY-UHFFFAOYSA-N
XLogP4.03
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.68
LogP ≤ 54.03
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-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515995
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568128
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19393738
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557844
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19401650
N-(6-methyl-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60574033
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19412151
N-(4,5-dichloro-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 71869130
2-[4-[[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500724
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539237
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19539586
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methylpyrazol-1-yl)acetamide
CID 19522929

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide (CID 19555640) is N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide is O=C(CCn1cc([N+](=O)[O-])cn1)Nc1nn(Cc2c(Cl)cccc2Cl)cc1Cl.
What is the InChIKey of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is DKNYGQJLTNIYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N6O3/c17-12-2-1-3-13(18)11(12)8-24-9-14(19)16(22-24)21-15(26)4-5-23-7-10(6-20-23)25(27)28/h1-3,6-7,9H,4-5,8H2,(H,21,22,26).
What are the key properties of N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide?
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 443.68 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19555640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).