2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-difluorobenzamide

C14H14ClF2N3O — CID 94802139

IUPAC2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-difluorobenzamide
SMILESCc1c([C@@H](C)NC(=O)c2cc(F)c(F)cc2Cl)cnn1C
InChIInChI=1S/C14H14ClF2N3O/c1-7(10-6-18-20(3)8(10)2)19-14(21)9-4-12(16)13(17)5-11(9)15/h4-7H,1-3H3,(H,19,21)/t7-/m1/s1
InChIKeySFXJBTGNHLXMFY-SSDOTTSWSA-N
MW313.74 g/mol
LogP3.15
Rot. Bonds3

About 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-difluorobenzamide

2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-difluorobenzamide (PubChem CID 94802139) has the molecular formula C14H14ClF2N3O and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-difluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-difluorobenzamide
PubChem CID94802139
Molecular FormulaC14H14ClF2N3O
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-difluorobenzamide
SMILESCc1c([C@@H](C)NC(=O)c2cc(F)c(F)cc2Cl)cnn1C
InChIInChI=1S/C14H14ClF2N3O/c1-7(10-6-18-20(3)8(10)2)19-14(21)9-4-12(16)13(17)5-11(9)15/h4-7H,1-3H3,(H,19,21)/t7-/m1/s1
InChIKeySFXJBTGNHLXMFY-SSDOTTSWSA-N
XLogP3.15
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-fluorobenzamide
CID 48529543
2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide
CID 94805812
5-chloro-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-methoxybenzamide
CID 19469091
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-methylfuran-3-carboxamide
CID 43073935
6-(4-chlorophenyl)-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 46975846
2-amino-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]benzamide
CID 61214245
3-amino-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-methylbenzamide
CID 78985186
2-chloro-4,5-difluoro-N-(1-pyridin-4-ylethyl)benzamide
CID 2970246
1-(3,5-dichlorophenyl)-3-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]urea
CID 7470090
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-dimethylthiophene-2-carboxamide
CID 47027951
3-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylbenzamide
CID 104852148
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]acetamide
CID 19469013

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-difluorobenzamide?
The IUPAC name of 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-difluorobenzamide (CID 94802139) is 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-difluorobenzamide.
What is the SMILES notation for 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-difluorobenzamide?
The canonical SMILES for 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-difluorobenzamide is Cc1c([C@@H](C)NC(=O)c2cc(F)c(F)cc2Cl)cnn1C.
What is the InChIKey of 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-difluorobenzamide?
The InChIKey is SFXJBTGNHLXMFY-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H14ClF2N3O/c1-7(10-6-18-20(3)8(10)2)19-14(21)9-4-12(16)13(17)5-11(9)15/h4-7H,1-3H3,(H,19,21)/t7-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-difluorobenzamide?
2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-difluorobenzamide has a molecular weight of 313.74 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-4,5-difluorobenzamide is sourced from PubChem (CID 94802139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).