3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide

C18H18N6O3 — CID 135125189

IUPAC3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
SMILESCOc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1C#N
InChIInChI=1S/C18H18N6O3/c1-26-16-6-13(3-2-12(16)8-20)22-18-14(17(21)25)9-24(23-18)15-10-27-5-4-11(15)7-19/h2-3,6,9,11,15H,4-5,10H2,1H3,(H2,21,25)(H,22,23)/t11-,15+/m1/s1
InChIKeyILEUVDWYQJSKJA-ABAIWWIYSA-N
MW366.38 g/mol
LogP1.71
Rot. Bonds5

About 3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide

3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide (PubChem CID 135125189) has the molecular formula C18H18N6O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is 3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
PubChem CID135125189
Molecular FormulaC18H18N6O3
Molecular Weight366.38 g/mol
Exact Mass366.14
IUPAC Name3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
SMILESCOc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1C#N
InChIInChI=1S/C18H18N6O3/c1-26-16-6-13(3-2-12(16)8-20)22-18-14(17(21)25)9-24(23-18)15-10-27-5-4-11(15)7-19/h2-3,6,9,11,15H,4-5,10H2,1H3,(H2,21,25)(H,22,23)/t11-,15+/m1/s1
InChIKeyILEUVDWYQJSKJA-ABAIWWIYSA-N
XLogP1.71
TPSA138.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 135138184
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CID 137660124
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[4-(trifluoromethoxy)anilino]pyrazole-4-carboxamide
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1-[(1S,2S)-2-cyanocyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
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CID 90367224
1-[(1S,2S,4R)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90367266
1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(difluoromethoxy)anilino]pyrazole-4-carboxamide
CID 90367273
1-[4-(Cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
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1-[4-(Cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide (CID 135125189) is 3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide is COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1C#N.
What is the InChIKey of 3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
The InChIKey is ILEUVDWYQJSKJA-ABAIWWIYSA-N. The full InChI is InChI=1S/C18H18N6O3/c1-26-16-6-13(3-2-12(16)8-20)22-18-14(17(21)25)9-24(23-18)15-10-27-5-4-11(15)7-19/h2-3,6,9,11,15H,4-5,10H2,1H3,(H2,21,25)(H,22,23)/t11-,15+/m1/s1.
What are the key properties of 3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide?
3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide has a molecular weight of 366.38 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-3-methoxyanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 135125189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).