1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide

C20H25N5O3 — CID 90348952

IUPAC1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide
SMILESCOC(C)(C)c1ccc(Nc2nn([C@@H]3COCC[C@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C20H25N5O3/c1-20(2,27-3)14-4-6-15(7-5-14)23-19-16(18(22)26)11-25(24-19)17-12-28-9-8-13(17)10-21/h4-7,11,13,17H,8-9,12H2,1-3H3,(H2,22,26)(H,23,24)/t13-,17+/m0/s1
InChIKeyWVIMYKAIQXCCSA-SUMWQHHRSA-N
MW383.45 g/mol
LogP2.71
Rot. Bonds6

About 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide

1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide (PubChem CID 90348952) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide
PubChem CID90348952
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide
SMILESCOC(C)(C)c1ccc(Nc2nn([C@@H]3COCC[C@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C20H25N5O3/c1-20(2,27-3)14-4-6-15(7-5-14)23-19-16(18(22)26)11-25(24-19)17-12-28-9-8-13(17)10-21/h4-7,11,13,17H,8-9,12H2,1-3H3,(H2,22,26)(H,23,24)/t13-,17+/m0/s1
InChIKeyWVIMYKAIQXCCSA-SUMWQHHRSA-N
XLogP2.71
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89470642
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]anilino]pyrazole-4-carboxamide
CID 89470730
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 135125189
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(3,4-dicyanoanilino)pyrazole-4-carboxamide
CID 137634461
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(1-methylpyrazol-4-yl)anilino]pyrazole-4-carboxamide
CID 137651256
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(4-cyclopropylanilino)pyrazole-4-carboxamide
CID 137651481
1-[(3R,4S)-4-cyanooxan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 137658028
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 137660124
1-(4-cyanooxan-3-yl)-3-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 164542653
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-[(2R)-1,1-difluoro-2-hydroxypropan-2-yl]anilino]pyrazole-4-carboxamide
CID 71506860
Tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536248

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide (CID 90348952) is 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide is COC(C)(C)c1ccc(Nc2nn([C@@H]3COCC[C@H]3C#N)cc2C(N)=O)cc1.
What is the InChIKey of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide?
The InChIKey is WVIMYKAIQXCCSA-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-20(2,27-3)14-4-6-15(7-5-14)23-19-16(18(22)26)11-25(24-19)17-12-28-9-8-13(17)10-21/h4-7,11,13,17H,8-9,12H2,1-3H3,(H2,22,26)(H,23,24)/t13-,17+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide?
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90348952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).