cis-(1R,2S)-N-benzyl-N-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C20H27N3O — CID 95145046

IUPACcis-(1R,2S)-N-benzyl-N-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@H]2C[C@H]2C(=O)N(Cc2ccccc2)CC(C)(C)C)cn1
InChIInChI=1S/C20H27N3O/c1-20(2,3)14-23(12-15-8-6-5-7-9-15)19(24)18-10-17(18)16-11-21-22(4)13-16/h5-9,11,13,17-18H,10,12,14H2,1-4H3/t17-,18-/m1/s1
InChIKeySXPIQJCXEHFHMS-QZTJIDSGSA-N
MW325.46 g/mol
LogP3.60
Rot. Bonds5

About cis-(1R,2S)-N-benzyl-N-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

cis-(1R,2S)-N-benzyl-N-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 95145046) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is cis-(1R,2S)-N-benzyl-N-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-benzyl-N-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID95145046
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Namecis-(1R,2S)-N-benzyl-N-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@H]2C[C@H]2C(=O)N(Cc2ccccc2)CC(C)(C)C)cn1
InChIInChI=1S/C20H27N3O/c1-20(2,3)14-23(12-15-8-6-5-7-9-15)19(24)18-10-17(18)16-11-21-22(4)13-16/h5-9,11,13,17-18H,10,12,14H2,1-4H3/t17-,18-/m1/s1
InChIKeySXPIQJCXEHFHMS-QZTJIDSGSA-N
XLogP3.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-N,N-dibenzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120916882
(3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935641
(3R,4S)-N-benzyl-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925139
(3R,4S)-N-benzyl-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120925138
cis-(1S,2R)-N-[[3,5-dimethyl-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N-ethyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95769813
[(1S,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 95590694
(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 95590699
[2-(1-methylpyrazol-4-yl)cyclopropyl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 56821626
[(2R)-4-benzyl-2-methylpiperazin-1-yl]-[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanone
CID 124840211
2-phenyl-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
CID 71876328
2-(1-methylpyrazol-4-yl)cyclobutane-1-carboxylic acid
CID 81009464

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-benzyl-N-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-benzyl-N-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 95145046) is cis-(1R,2S)-N-benzyl-N-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-benzyl-N-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-benzyl-N-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cn1cc([C@H]2C[C@H]2C(=O)N(Cc2ccccc2)CC(C)(C)C)cn1.
What is the InChIKey of cis-(1R,2S)-N-benzyl-N-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is SXPIQJCXEHFHMS-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H27N3O/c1-20(2,3)14-23(12-15-8-6-5-7-9-15)19(24)18-10-17(18)16-11-21-22(4)13-16/h5-9,11,13,17-18H,10,12,14H2,1-4H3/t17-,18-/m1/s1.
What are the key properties of cis-(1R,2S)-N-benzyl-N-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
cis-(1R,2S)-N-benzyl-N-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 325.46 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-benzyl-N-(2,2-dimethylpropyl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 95145046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).