1-(4-chlorophenyl)-5-methyl-N-[(2R)-5-(4-methyl-1-phenylpyrazol-3-yl)oxyspiro[2.3]hexan-2-yl]pyrazole-4-carboxamide

C27H26ClN5O2 — CID 156544980

IUPAC1-(4-chlorophenyl)-5-methyl-N-[(2R)-5-(4-methyl-1-phenylpyrazol-3-yl)oxyspiro[2.3]hexan-2-yl]pyrazole-4-carboxamide
SMILESCc1cn(-c2ccccc2)nc1OC1CC2(C1)C[C@H]2NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C27H26ClN5O2/c1-17-16-32(20-6-4-3-5-7-20)31-26(17)35-22-12-27(13-22)14-24(27)30-25(34)23-15-29-33(18(23)2)21-10-8-19(28)9-11-21/h3-11,15-16,22,24H,12-14H2,1-2H3,(H,30,34)/t22?,24-,27?/m1/s1
InChIKeyRTHSKTWYEFMXDZ-AFCFIKFXSA-N
MW487.99 g/mol
LogP5.06
Rot. Bonds6

About 1-(4-chlorophenyl)-5-methyl-N-[(2R)-5-(4-methyl-1-phenylpyrazol-3-yl)oxyspiro[2.3]hexan-2-yl]pyrazole-4-carboxamide

1-(4-chlorophenyl)-5-methyl-N-[(2R)-5-(4-methyl-1-phenylpyrazol-3-yl)oxyspiro[2.3]hexan-2-yl]pyrazole-4-carboxamide (PubChem CID 156544980) has the molecular formula C27H26ClN5O2 and a molecular weight of 487.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methyl-N-[(2R)-5-(4-methyl-1-phenylpyrazol-3-yl)oxyspiro[2.3]hexan-2-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-methyl-N-[(2R)-5-(4-methyl-1-phenylpyrazol-3-yl)oxyspiro[2.3]hexan-2-yl]pyrazole-4-carboxamide
PubChem CID156544980
Molecular FormulaC27H26ClN5O2
Molecular Weight487.99 g/mol
Exact Mass487.18
IUPAC Name1-(4-chlorophenyl)-5-methyl-N-[(2R)-5-(4-methyl-1-phenylpyrazol-3-yl)oxyspiro[2.3]hexan-2-yl]pyrazole-4-carboxamide
SMILESCc1cn(-c2ccccc2)nc1OC1CC2(C1)C[C@H]2NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C27H26ClN5O2/c1-17-16-32(20-6-4-3-5-7-20)31-26(17)35-22-12-27(13-22)14-24(27)30-25(34)23-15-29-33(18(23)2)21-10-8-19(28)9-11-21/h3-11,15-16,22,24H,12-14H2,1-2H3,(H,30,34)/t22?,24-,27?/m1/s1
InChIKeyRTHSKTWYEFMXDZ-AFCFIKFXSA-N
XLogP5.06
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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cis-(1S,2R)-2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
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1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl chloride
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5-methyl-1-phenyl-N-piperidin-3-ylpyrazole-4-carboxamide
CID 119427580
2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone
CID 89182938
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CID 156682681
2-[6-[[5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carbonyl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
CID 137406315
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1-(4-chlorophenyl)-5-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]pyrazole-4-carboxamide
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1-(4-chlorophenyl)-N-(4-fluoro-3-methylphenyl)sulfonyl-5-methylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[(2R)-5-(4-methyl-1-phenylpyrazol-3-yl)oxyspiro[2.3]hexan-2-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[(2R)-5-(4-methyl-1-phenylpyrazol-3-yl)oxyspiro[2.3]hexan-2-yl]pyrazole-4-carboxamide (CID 156544980) is 1-(4-chlorophenyl)-5-methyl-N-[(2R)-5-(4-methyl-1-phenylpyrazol-3-yl)oxyspiro[2.3]hexan-2-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-methyl-N-[(2R)-5-(4-methyl-1-phenylpyrazol-3-yl)oxyspiro[2.3]hexan-2-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-methyl-N-[(2R)-5-(4-methyl-1-phenylpyrazol-3-yl)oxyspiro[2.3]hexan-2-yl]pyrazole-4-carboxamide is Cc1cn(-c2ccccc2)nc1OC1CC2(C1)C[C@H]2NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 1-(4-chlorophenyl)-5-methyl-N-[(2R)-5-(4-methyl-1-phenylpyrazol-3-yl)oxyspiro[2.3]hexan-2-yl]pyrazole-4-carboxamide?
The InChIKey is RTHSKTWYEFMXDZ-AFCFIKFXSA-N. The full InChI is InChI=1S/C27H26ClN5O2/c1-17-16-32(20-6-4-3-5-7-20)31-26(17)35-22-12-27(13-22)14-24(27)30-25(34)23-15-29-33(18(23)2)21-10-8-19(28)9-11-21/h3-11,15-16,22,24H,12-14H2,1-2H3,(H,30,34)/t22?,24-,27?/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-5-methyl-N-[(2R)-5-(4-methyl-1-phenylpyrazol-3-yl)oxyspiro[2.3]hexan-2-yl]pyrazole-4-carboxamide?
1-(4-chlorophenyl)-5-methyl-N-[(2R)-5-(4-methyl-1-phenylpyrazol-3-yl)oxyspiro[2.3]hexan-2-yl]pyrazole-4-carboxamide has a molecular weight of 487.99 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-methyl-N-[(2R)-5-(4-methyl-1-phenylpyrazol-3-yl)oxyspiro[2.3]hexan-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 156544980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).