2-chloro-N-[2-[(2-propan-2-ylpyrazol-3-yl)carbamoylamino]ethyl]benzamide

C16H20ClN5O2 — CID 72868922

IUPAC2-chloro-N-[2-[(2-propan-2-ylpyrazol-3-yl)carbamoylamino]ethyl]benzamide
SMILESCC(C)n1nccc1NC(=O)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C16H20ClN5O2/c1-11(2)22-14(7-8-20-22)21-16(24)19-10-9-18-15(23)12-5-3-4-6-13(12)17/h3-8,11H,9-10H2,1-2H3,(H,18,23)(H2,19,21,24)
InChIKeySATJCVCTNPFPCT-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.67
Rot. Bonds6

About 2-chloro-N-[2-[(2-propan-2-ylpyrazol-3-yl)carbamoylamino]ethyl]benzamide

2-chloro-N-[2-[(2-propan-2-ylpyrazol-3-yl)carbamoylamino]ethyl]benzamide (PubChem CID 72868922) has the molecular formula C16H20ClN5O2 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-chloro-N-[2-[(2-propan-2-ylpyrazol-3-yl)carbamoylamino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(2-propan-2-ylpyrazol-3-yl)carbamoylamino]ethyl]benzamide
PubChem CID72868922
Molecular FormulaC16H20ClN5O2
Molecular Weight349.82 g/mol
Exact Mass349.13
IUPAC Name2-chloro-N-[2-[(2-propan-2-ylpyrazol-3-yl)carbamoylamino]ethyl]benzamide
SMILESCC(C)n1nccc1NC(=O)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C16H20ClN5O2/c1-11(2)22-14(7-8-20-22)21-16(24)19-10-9-18-15(23)12-5-3-4-6-13(12)17/h3-8,11H,9-10H2,1-2H3,(H,18,23)(H2,19,21,24)
InChIKeySATJCVCTNPFPCT-UHFFFAOYSA-N
XLogP2.67
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-butan-2-ylpyrazol-3-yl)-2-chlorobenzamide
CID 78793939
N-[3-oxo-3-[(2-propan-2-ylpyrazol-3-yl)amino]propyl]benzamide
CID 30181874
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775496
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 2-chlorobenzoate
CID 7775497
N-[2-(2-aminopropanoylamino)ethyl]-2-chlorobenzamide
CID 119278708
N-[4-oxo-4-[(2-propan-2-ylpyrazol-3-yl)amino]butyl]benzamide
CID 30183656
2-chloro-N-(3-methylbutyl)benzamide
CID 669760
1-[2-(3-methylimidazol-4-yl)ethyl]-3-(2-propan-2-ylpyrazol-3-yl)urea
CID 75455856
1-(2-propan-2-ylpyrazol-3-yl)-3-(quinolin-4-ylmethyl)urea
CID 71863050
1-(2-chlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)pyrazole-3-carboxamide
CID 49488043
1-(2-chlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)triazole-4-carboxamide
CID 51100042
2-chloro-N-[2-[[2-methyl-3-(methylamino)propanoyl]amino]ethyl]benzamide
CID 119703576

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(2-propan-2-ylpyrazol-3-yl)carbamoylamino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[(2-propan-2-ylpyrazol-3-yl)carbamoylamino]ethyl]benzamide (CID 72868922) is 2-chloro-N-[2-[(2-propan-2-ylpyrazol-3-yl)carbamoylamino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[(2-propan-2-ylpyrazol-3-yl)carbamoylamino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[(2-propan-2-ylpyrazol-3-yl)carbamoylamino]ethyl]benzamide is CC(C)n1nccc1NC(=O)NCCNC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[(2-propan-2-ylpyrazol-3-yl)carbamoylamino]ethyl]benzamide?
The InChIKey is SATJCVCTNPFPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2/c1-11(2)22-14(7-8-20-22)21-16(24)19-10-9-18-15(23)12-5-3-4-6-13(12)17/h3-8,11H,9-10H2,1-2H3,(H,18,23)(H2,19,21,24).
What are the key properties of 2-chloro-N-[2-[(2-propan-2-ylpyrazol-3-yl)carbamoylamino]ethyl]benzamide?
2-chloro-N-[2-[(2-propan-2-ylpyrazol-3-yl)carbamoylamino]ethyl]benzamide has a molecular weight of 349.82 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(2-propan-2-ylpyrazol-3-yl)carbamoylamino]ethyl]benzamide is sourced from PubChem (CID 72868922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).