N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide

C22H30ClN3O2 — CID 11963134

IUPACN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide
SMILESCc1cc(NC(=O)C2CCCCC2)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C22H30ClN3O2/c1-15(2)14-28-20-10-9-19(23)12-18(20)13-26-16(3)11-21(25-26)24-22(27)17-7-5-4-6-8-17/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,24,25,27)
InChIKeyFOPQFZDJWNIPBZ-UHFFFAOYSA-N
MW403.95 g/mol
LogP5.45
Rot. Bonds7

About N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide

N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide (PubChem CID 11963134) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide
PubChem CID11963134
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC NameN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide
SMILESCc1cc(NC(=O)C2CCCCC2)nn1Cc1cc(Cl)ccc1OCC(C)C
InChIInChI=1S/C22H30ClN3O2/c1-15(2)14-28-20-10-9-19(23)12-18(20)13-26-16(3)11-21(25-26)24-22(27)17-7-5-4-6-8-17/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,24,25,27)
InChIKeyFOPQFZDJWNIPBZ-UHFFFAOYSA-N
XLogP5.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.95
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(pyrrolidin-1-ylmethyl)benzamide;hydrochloride
CID 44568596
propan-2-yl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11962967
ethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11962968
2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11962969
benzyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11962970
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclopentanecarboxamide
CID 11963102
N-[1-({5-chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-5-methyl-1H-pyrazol-3-yl]-3,3-dimethylbutanamide
CID 11963140
N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-methyl-2-phenylpropanamide
CID 11963176
tert-Butyl (1-(2-(benzyloxy)-5-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl)carbamate
CID 11963255
tert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
CID 11963296
propan-2-yl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
CID 11963297
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
CID 11963338

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide (CID 11963134) is N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide is Cc1cc(NC(=O)C2CCCCC2)nn1Cc1cc(Cl)ccc1OCC(C)C.
What is the InChIKey of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide?
The InChIKey is FOPQFZDJWNIPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O2/c1-15(2)14-28-20-10-9-19(23)12-18(20)13-26-16(3)11-21(25-26)24-22(27)17-7-5-4-6-8-17/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,24,25,27).
What are the key properties of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide?
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide has a molecular weight of 403.95 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 11963134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).