[1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate

C21H19N5O3 — CID 3845813

IUPAC[1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate
SMILESCC(OC(=O)Nc1ccccc1)C(=O)Nc1cnn(Cc2cccc(C#N)c2)c1
InChIInChI=1S/C21H19N5O3/c1-15(29-21(28)25-18-8-3-2-4-9-18)20(27)24-19-12-23-26(14-19)13-17-7-5-6-16(10-17)11-22/h2-10,12,14-15H,13H2,1H3,(H,24,27)(H,25,28)
InChIKeySLHISDSLSHQNEJ-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.38
Rot. Bonds6

About [1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate

[1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate (PubChem CID 3845813) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is [1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate
PubChem CID3845813
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name[1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate
SMILESCC(OC(=O)Nc1ccccc1)C(=O)Nc1cnn(Cc2cccc(C#N)c2)c1
InChIInChI=1S/C21H19N5O3/c1-15(29-21(28)25-18-8-3-2-4-9-18)20(27)24-19-12-23-26(14-19)13-17-7-5-6-16(10-17)11-22/h2-10,12,14-15H,13H2,1H3,(H,24,27)(H,25,28)
InChIKeySLHISDSLSHQNEJ-UHFFFAOYSA-N
XLogP3.38
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 156596108
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-1-phenylmethanesulfonamide
CID 3863910
[1-[[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate
CID 4679697
1-benzyl-N-(3-cyanophenyl)pyrazole-4-carboxamide
CID 26245593
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)sulfanylacetamide
CID 5253453
(2R)-2-(2-cyanophenoxy)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]propanamide
CID 95330972
N-(1-benzylpyrazol-4-yl)-2-bromo-3-methylbutanamide
CID 60934374
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
4-cyano-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 39853571
2-amino-N-(1-benzylpyrazol-4-yl)-3-methoxypropanamide
CID 81083334
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(1-hydroxypropan-2-yl)-3H-isoindole-1-carboxamide
CID 157282601
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937732

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate?
The IUPAC name of [1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate (CID 3845813) is [1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate.
What is the SMILES notation for [1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate?
The canonical SMILES for [1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate is CC(OC(=O)Nc1ccccc1)C(=O)Nc1cnn(Cc2cccc(C#N)c2)c1.
What is the InChIKey of [1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate?
The InChIKey is SLHISDSLSHQNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-15(29-21(28)25-18-8-3-2-4-9-18)20(27)24-19-12-23-26(14-19)13-17-7-5-6-16(10-17)11-22/h2-10,12,14-15H,13H2,1H3,(H,24,27)(H,25,28).
What are the key properties of [1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate?
[1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate has a molecular weight of 389.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl] N-phenylcarbamate is sourced from PubChem (CID 3845813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).