1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide

C21H25N5O3 — CID 90367234

IUPAC1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide
SMILESCC1(c2ccc(Nc3nn([C@H]4CC[C@@H](O)C[C@@H]4C#N)cc3C(N)=O)cc2)COC1
InChIInChI=1S/C21H25N5O3/c1-21(11-29-12-21)14-2-4-15(5-3-14)24-20-17(19(23)28)10-26(25-20)18-7-6-16(27)8-13(18)9-22/h2-5,10,13,16,18,27H,6-8,11-12H2,1H3,(H2,23,28)(H,24,25)/t13-,16-,18+/m1/s1
InChIKeyBOESGLMPQANIOJ-QBIMZIAESA-N
MW395.46 g/mol
LogP2.24
Rot. Bonds5

About 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide

1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide (PubChem CID 90367234) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide
PubChem CID90367234
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide
SMILESCC1(c2ccc(Nc3nn([C@H]4CC[C@@H](O)C[C@@H]4C#N)cc3C(N)=O)cc2)COC1
InChIInChI=1S/C21H25N5O3/c1-21(11-29-12-21)14-2-4-15(5-3-14)24-20-17(19(23)28)10-26(25-20)18-7-6-16(27)8-13(18)9-22/h2-5,10,13,16,18,27H,6-8,11-12H2,1H3,(H2,23,28)(H,24,25)/t13-,16-,18+/m1/s1
InChIKeyBOESGLMPQANIOJ-QBIMZIAESA-N
XLogP2.24
TPSA126.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 89471044
1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
CID 90355487
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89471414
1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367180
3-(4-chloroanilino)-1-[2-cyano-4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 89464473
3-anilino-1-[(1S,2S,5S)-2-cyano-5-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 89471374
1-[(1S,2S,4R)-2-cyano-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 90367286
3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(1-methylcyclopropyl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 90367357
3-anilino-1-[2-cyano-4-[(1-methylcyclopropyl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 89464126
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide (CID 90367234) is 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide is CC1(c2ccc(Nc3nn([C@H]4CC[C@@H](O)C[C@@H]4C#N)cc3C(N)=O)cc2)COC1.
What is the InChIKey of 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide?
The InChIKey is BOESGLMPQANIOJ-QBIMZIAESA-N. The full InChI is InChI=1S/C21H25N5O3/c1-21(11-29-12-21)14-2-4-15(5-3-14)24-20-17(19(23)28)10-26(25-20)18-7-6-16(27)8-13(18)9-22/h2-5,10,13,16,18,27H,6-8,11-12H2,1H3,(H2,23,28)(H,24,25)/t13-,16-,18+/m1/s1.
What are the key properties of 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide?
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90367234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).