[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

C20H20ClN5O3 — CID 87422445

IUPAC[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCCn1nc(-c2ccnc(Cl)c2)cc1NC(=O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C20H20ClN5O3/c1-2-26-18(12-15(25-26)14-8-9-22-17(21)11-14)24-19(27)16(23-20(28)29)10-13-6-4-3-5-7-13/h3-9,11-12,16,23H,2,10H2,1H3,(H,24,27)(H,28,29)/t16-/m0/s1
InChIKeyHCBWPHWPBBOAMF-INIZCTEOSA-N
MW413.87 g/mol
LogP3.44
Rot. Bonds7

About [(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid

[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (PubChem CID 87422445) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is [(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
PubChem CID87422445
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
SMILESCCn1nc(-c2ccnc(Cl)c2)cc1NC(=O)[C@H](Cc1ccccc1)NC(=O)O
InChIInChI=1S/C20H20ClN5O3/c1-2-26-18(12-15(25-26)14-8-9-22-17(21)11-14)24-19(27)16(23-20(28)29)10-13-6-4-3-5-7-13/h3-9,11-12,16,23H,2,10H2,1H3,(H,24,27)(H,28,29)/t16-/m0/s1
InChIKeyHCBWPHWPBBOAMF-INIZCTEOSA-N
XLogP3.44
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
CID 87422360
[(2S)-3-(4-fluorophenyl)-1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]carbamic acid
CID 67496659
ethyl 2-[[(2S)-1-[[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
CID 67496192
2-amino-N-[3-(2-methoxy-4-pyridinyl)-1-methylpyrazol-5-yl]-3-phenylpropanamide
CID 67496511
[(2R)-1-oxo-3-phenyl-1-[(5-pyridin-4-yl-2-pyridinyl)amino]propan-2-yl]carbamic acid
CID 141165087
methyl 2-[[1-[(1-methyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]acetate;dihydrochloride
CID 118105411
(2S)-N-[1-ethyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide
CID 67497343
ethyl 2-[[(2S)-3-(3,4-difluorophenyl)-1-[(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)amino]-1-oxopropan-2-yl]amino]acetate;dihydrochloride
CID 67497484
(2S)-N-[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide
CID 67496722
ethyl 2-(5-amino-3-pyridin-4-ylpyrazol-1-yl)acetate;ethyl 2-[5-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-pyridin-4-ylpyrazol-1-yl]acetate;3-oxo-3-pyridin-4-ylpropanenitrile
CID 160600974
(2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 95196545
(3S)-3-amino-1-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-4-phenylbutan-2-one;tert-butyl N-[(2S)-4-(1-ethyl-3-pyridin-4-ylpyrazol-5-yl)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 157307884

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid (CID 87422445) is [(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is CCn1nc(-c2ccnc(Cl)c2)cc1NC(=O)[C@H](Cc1ccccc1)NC(=O)O.
What is the InChIKey of [(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
The InChIKey is HCBWPHWPBBOAMF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-2-26-18(12-15(25-26)14-8-9-22-17(21)11-14)24-19(27)16(23-20(28)29)10-13-6-4-3-5-7-13/h3-9,11-12,16,23H,2,10H2,1H3,(H,24,27)(H,28,29)/t16-/m0/s1.
What are the key properties of [(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid?
[(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid has a molecular weight of 413.87 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[3-(2-chloro-4-pyridinyl)-1-ethylpyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 87422445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).