ethyl N-[(2S)-1-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C17H22ClN5O3 — CID 56987114

IUPACethyl N-[(2S)-1-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](C(=O)Nc1[nH]ncc1Nc1cccc(Cl)c1)C(C)C
InChIInChI=1S/C17H22ClN5O3/c1-4-26-17(25)21-14(10(2)3)16(24)22-15-13(9-19-23-15)20-12-7-5-6-11(18)8-12/h5-10,14,20H,4H2,1-3H3,(H,21,25)(H2,19,22,23,24)/t14-/m0/s1
InChIKeyOEPHAVCNIQFQJT-AWEZNQCLSA-N
MW379.85 g/mol
LogP3.52
Rot. Bonds7

About ethyl N-[(2S)-1-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

ethyl N-[(2S)-1-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56987114) has the molecular formula C17H22ClN5O3 and a molecular weight of 379.85 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID56987114
Molecular FormulaC17H22ClN5O3
Molecular Weight379.85 g/mol
Exact Mass379.14
IUPAC Nameethyl N-[(2S)-1-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](C(=O)Nc1[nH]ncc1Nc1cccc(Cl)c1)C(C)C
InChIInChI=1S/C17H22ClN5O3/c1-4-26-17(25)21-14(10(2)3)16(24)22-15-13(9-19-23-15)20-12-7-5-6-11(18)8-12/h5-10,14,20H,4H2,1-3H3,(H,21,25)(H2,19,22,23,24)/t14-/m0/s1
InChIKeyOEPHAVCNIQFQJT-AWEZNQCLSA-N
XLogP3.52
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-1-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 20666570
2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethylurea
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ethyl N-[4-chloro-2-(3-chloroanilino)phenyl]carbamate
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ethyl 2-(3-chloroanilino)-3-methylbutanoate
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ethyl 2-(3-chloroanilino)benzoate
CID 70679381
N-[4-(3-chloroanilino)-1H-pyrazol-5-yl]methanesulfonamide
CID 57244208
ethyl N-[1-(3,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 42958750
N-[2-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]ethyl]benzamide
CID 57263599
4-N-(3-chlorophenyl)-1H-pyrazole-4,5-diamine
CID 57126804
N-[(2S)-1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2634786
ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate
CID 67068489

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-1-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56987114) is ethyl N-[(2S)-1-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-1-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-1-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCOC(=O)N[C@H](C(=O)Nc1[nH]ncc1Nc1cccc(Cl)c1)C(C)C.
What is the InChIKey of ethyl N-[(2S)-1-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is OEPHAVCNIQFQJT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22ClN5O3/c1-4-26-17(25)21-14(10(2)3)16(24)22-15-13(9-19-23-15)20-12-7-5-6-11(18)8-12/h5-10,14,20H,4H2,1-3H3,(H,21,25)(H2,19,22,23,24)/t14-/m0/s1.
What are the key properties of ethyl N-[(2S)-1-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
ethyl N-[(2S)-1-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 379.85 g/mol, XLogP of 3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-[[4-(3-chloroanilino)-1H-pyrazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56987114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).