N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide

C11H16ClN3O — CID 114758126

IUPACN-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC2(CCCl)CC2)cn1
InChIInChI=1S/C11H16ClN3O/c1-15-7-9(6-14-15)10(16)13-8-11(2-3-11)4-5-12/h6-7H,2-5,8H2,1H3,(H,13,16)
InChIKeyDNBCATKVHSQCKU-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.56
Rot. Bonds5

About N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 114758126) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide
PubChem CID114758126
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCC2(CCCl)CC2)cn1
InChIInChI=1S/C11H16ClN3O/c1-15-7-9(6-14-15)10(16)13-8-11(2-3-11)4-5-12/h6-7H,2-5,8H2,1H3,(H,13,16)
InChIKeyDNBCATKVHSQCKU-UHFFFAOYSA-N
XLogP1.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide
CID 113294452
N-[[1-(bromomethyl)cyclopentyl]methyl]-1-methylpyrazole-4-carboxamide
CID 115364123
N-[[1-(aminomethyl)cyclohexyl]methyl]-1-methylpyrazole-4-carboxamide
CID 113360016
1-[[(1-methylpyrazole-4-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81361803
N-[(1-aminocyclohexyl)methyl]-1-methylpyrazole-4-carboxamide
CID 119259808
N-[2-(2-chloroethyl)pentyl]-1-methylpyrazole-4-carboxamide
CID 106117785
N-[[1-(2-chloroethyl)cyclopropyl]methyl]furan-3-carboxamide
CID 114758169
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
N-(2-methoxyethyl)-1-methylpyrazole-4-carboxamide
CID 19474676
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-3-hydroxypyridine-4-carboxamide
CID 114758192
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 114757924
N-(1-chloropropan-2-yl)-1-methylpyrazole-4-carboxamide
CID 114299684

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide (CID 114758126) is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NCC2(CCCl)CC2)cn1.
What is the InChIKey of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is DNBCATKVHSQCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O/c1-15-7-9(6-14-15)10(16)13-8-11(2-3-11)4-5-12/h6-7H,2-5,8H2,1H3,(H,13,16).
What are the key properties of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide?
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 241.72 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 114758126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).