trans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide

C22H25N5O3 — CID 135305965

IUPACtrans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCOc1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)c2ccc(-c3ccn[nH]3)cc2)cnn1C
InChIInChI=1S/C22H25N5O3/c1-27-22(30-2)19(13-24-27)25-21(29)17-6-4-3-5-16(17)20(28)15-9-7-14(8-10-15)18-11-12-23-26-18/h7-13,16-17H,3-6H2,1-2H3,(H,23,26)(H,25,29)/t16-,17-/m0/s1
InChIKeyNOGGAYCFBWOSDJ-IRXDYDNUSA-N
MW407.47 g/mol
LogP3.45
Rot. Bonds6

About trans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide

trans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide (PubChem CID 135305965) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is trans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
PubChem CID135305965
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Nametrans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
SMILESCOc1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)c2ccc(-c3ccn[nH]3)cc2)cnn1C
InChIInChI=1S/C22H25N5O3/c1-27-22(30-2)19(13-24-27)25-21(29)17-6-4-3-5-16(17)20(28)15-9-7-14(8-10-15)18-11-12-23-26-18/h7-13,16-17H,3-6H2,1-2H3,(H,23,26)(H,25,29)/t16-,17-/m0/s1
InChIKeyNOGGAYCFBWOSDJ-IRXDYDNUSA-N
XLogP3.45
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(5-cyano-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 122678152
1-methyl-4-[[2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]pyrazole-3-carboxamide
CID 122678096
trans-(1R,2R)-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 122678190
1,2-dimethyl-4-[[(1R,2R)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexanecarbonyl]amino]-3H-pyrazole-3-carboxamide
CID 135305930
trans-(1R,2R)-N-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 155535638
trans-(1R,2R)-N-(2-methyl-2-methylsulfonylpropyl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 155567408
trans-(1R,2R)-2-(4-bromobenzoyl)-N-(1-methyl-5-sulfamoylpyrazol-4-yl)cyclohexane-1-carboxamide
CID 135305896
trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-[2-fluoro-4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 155555928
N-[(E)-1-[amino(methyl)amino]-3-carbamoylpent-1-en-2-yl]-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide
CID 166850695
N-(5-cyclopropyl-1-methyltriazol-4-yl)-2-[2-oxo-2-[4-(1H-pyrazol-5-yl)phenyl]ethyl]cyclohexane-1-carboxamide
CID 139539403
trans-(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-3-yl)cyclohexane-1-carboxamide
CID 122678117
trans-(1R,2R)-2-[4-(5-methyl-1H-pyrazol-3-yl)benzoyl]-N-(1H-pyrazol-4-yl)cyclohexane-1-carboxamide
CID 122678180

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide (CID 135305965) is trans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide is COc1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)c2ccc(-c3ccn[nH]3)cc2)cnn1C.
What is the InChIKey of trans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
The InChIKey is NOGGAYCFBWOSDJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-27-22(30-2)19(13-24-27)25-21(29)17-6-4-3-5-16(17)20(28)15-9-7-14(8-10-15)18-11-12-23-26-18/h7-13,16-17H,3-6H2,1-2H3,(H,23,26)(H,25,29)/t16-,17-/m0/s1.
What are the key properties of trans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide?
trans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(5-methoxy-1-methylpyrazol-4-yl)-2-[4-(1H-pyrazol-5-yl)benzoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 135305965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).