N-(1-chloro-2-phenylpropan-2-yl)-2-methylpyrazole-3-carboxamide

C14H16ClN3O — CID 105059721

IUPACN-(1-chloro-2-phenylpropan-2-yl)-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC(C)(CCl)c1ccccc1
InChIInChI=1S/C14H16ClN3O/c1-14(10-15,11-6-4-3-5-7-11)17-13(19)12-8-9-16-18(12)2/h3-9H,10H2,1-2H3,(H,17,19)
InChIKeyMXOMHSAXMKSWCX-UHFFFAOYSA-N
MW277.76 g/mol
LogP2.30
Rot. Bonds4

About N-(1-chloro-2-phenylpropan-2-yl)-2-methylpyrazole-3-carboxamide

N-(1-chloro-2-phenylpropan-2-yl)-2-methylpyrazole-3-carboxamide (PubChem CID 105059721) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is N-(1-chloro-2-phenylpropan-2-yl)-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-2-phenylpropan-2-yl)-2-methylpyrazole-3-carboxamide
PubChem CID105059721
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC NameN-(1-chloro-2-phenylpropan-2-yl)-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)NC(C)(CCl)c1ccccc1
InChIInChI=1S/C14H16ClN3O/c1-14(10-15,11-6-4-3-5-7-11)17-13(19)12-8-9-16-18(12)2/h3-9H,10H2,1-2H3,(H,17,19)
InChIKeyMXOMHSAXMKSWCX-UHFFFAOYSA-N
XLogP2.30
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 52.30
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

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4-chloro-1-ethyl-N-(1-phenylethyl)-1H-pyrazole-5-carboxamide
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4-chloro-1-methyl-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-1H-pyrazole-3-carboxamide
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CID 832079
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CID 843823

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-phenylpropan-2-yl)-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-(1-chloro-2-phenylpropan-2-yl)-2-methylpyrazole-3-carboxamide (CID 105059721) is N-(1-chloro-2-phenylpropan-2-yl)-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(1-chloro-2-phenylpropan-2-yl)-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(1-chloro-2-phenylpropan-2-yl)-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)NC(C)(CCl)c1ccccc1.
What is the InChIKey of N-(1-chloro-2-phenylpropan-2-yl)-2-methylpyrazole-3-carboxamide?
The InChIKey is MXOMHSAXMKSWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-14(10-15,11-6-4-3-5-7-11)17-13(19)12-8-9-16-18(12)2/h3-9H,10H2,1-2H3,(H,17,19).
What are the key properties of N-(1-chloro-2-phenylpropan-2-yl)-2-methylpyrazole-3-carboxamide?
N-(1-chloro-2-phenylpropan-2-yl)-2-methylpyrazole-3-carboxamide has a molecular weight of 277.76 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-phenylpropan-2-yl)-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 105059721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).