2-chloro-N-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]carbamoyl]-6-fluorobenzamide

C20H15ClFN5O2 — CID 2804681

IUPAC2-chloro-N-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]carbamoyl]-6-fluorobenzamide
SMILESN#CCCn1nc(-c2ccccc2)cc1NC(=O)NC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C20H15ClFN5O2/c21-14-8-4-9-15(22)18(14)19(28)25-20(29)24-17-12-16(13-6-2-1-3-7-13)26-27(17)11-5-10-23/h1-4,6-9,12H,5,11H2,(H2,24,25,28,29)
InChIKeyQLGYMYZZQKXYBH-UHFFFAOYSA-N
MW411.82 g/mol
LogP4.22
Rot. Bonds5

About 2-chloro-N-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]carbamoyl]-6-fluorobenzamide

2-chloro-N-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]carbamoyl]-6-fluorobenzamide (PubChem CID 2804681) has the molecular formula C20H15ClFN5O2 and a molecular weight of 411.82 g/mol. Its IUPAC name is 2-chloro-N-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]carbamoyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]carbamoyl]-6-fluorobenzamide
PubChem CID2804681
Molecular FormulaC20H15ClFN5O2
Molecular Weight411.82 g/mol
Exact Mass411.09
IUPAC Name2-chloro-N-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]carbamoyl]-6-fluorobenzamide
SMILESN#CCCn1nc(-c2ccccc2)cc1NC(=O)NC(=O)c1c(F)cccc1Cl
InChIInChI=1S/C20H15ClFN5O2/c21-14-8-4-9-15(22)18(14)19(28)25-20(29)24-17-12-16(13-6-2-1-3-7-13)26-27(17)11-5-10-23/h1-4,6-9,12H,5,11H2,(H2,24,25,28,29)
InChIKeyQLGYMYZZQKXYBH-UHFFFAOYSA-N
XLogP4.22
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 2814962
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3-chloro-N-[1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]benzamide
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4-chloro-N-[1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 135753079
2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide
CID 5121984
(4-Chloro-phenyl)-(3-methyl-5-phenylamino-pyrazol-1-yl)-methanone
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2-chloro-N-(1-{1-[(2E)-3-phenyl-2-propen-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide
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4-chloro-N-(1-cyclohexyl-3-phenyl-1H-pyrazol-5-yl)benzamide
CID 42601146
N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-pyrrolidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
CID 122184112
N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-piperidin-1-ylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
CID 122184113
N-[4-(3-acetamido-1-propan-2-ylpyrazol-5-yl)-2-phenylphenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]carbamoyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]carbamoyl]-6-fluorobenzamide (CID 2804681) is 2-chloro-N-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]carbamoyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]carbamoyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]carbamoyl]-6-fluorobenzamide is N#CCCn1nc(-c2ccccc2)cc1NC(=O)NC(=O)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]carbamoyl]-6-fluorobenzamide?
The InChIKey is QLGYMYZZQKXYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O2/c21-14-8-4-9-15(22)18(14)19(28)25-20(29)24-17-12-16(13-6-2-1-3-7-13)26-27(17)11-5-10-23/h1-4,6-9,12H,5,11H2,(H2,24,25,28,29).
What are the key properties of 2-chloro-N-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]carbamoyl]-6-fluorobenzamide?
2-chloro-N-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]carbamoyl]-6-fluorobenzamide has a molecular weight of 411.82 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(2-cyanoethyl)-3-phenylpyrazol-5-yl]carbamoyl]-6-fluorobenzamide is sourced from PubChem (CID 2804681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).