[4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride

C27H40Cl2N4O3 — CID 68912235

IUPAC[4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride
SMILESCc1cc(NC(=O)OC2CCC(CN3CCCC3)CC2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C27H39ClN4O3.ClH/c1-19(2)18-34-25-11-8-23(28)15-22(25)17-32-20(3)14-26(30-32)29-27(33)35-24-9-6-21(7-10-24)16-31-12-4-5-13-31;/h8,11,14-15,19,21,24H,4-7,9-10,12-13,16-18H2,1-3H3,(H,29,30,33);1H
InChIKeyNSIRHFAIMQUQLP-UHFFFAOYSA-N
MW539.55 g/mol
LogP6.55
Rot. Bonds9

About [4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride

[4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride (PubChem CID 68912235) has the molecular formula C27H40Cl2N4O3 and a molecular weight of 539.55 g/mol. Its IUPAC name is [4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride.

Molecular Properties

Compound Name[4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride
PubChem CID68912235
Molecular FormulaC27H40Cl2N4O3
Molecular Weight539.55 g/mol
Exact Mass538.25
IUPAC Name[4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride
SMILESCc1cc(NC(=O)OC2CCC(CN3CCCC3)CC2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIInChI=1S/C27H39ClN4O3.ClH/c1-19(2)18-34-25-11-8-23(28)15-22(25)17-32-20(3)14-26(30-32)29-27(33)35-24-9-6-21(7-10-24)16-31-12-4-5-13-31;/h8,11,14-15,19,21,24H,4-7,9-10,12-13,16-18H2,1-3H3,(H,29,30,33);1H
InChIKeyNSIRHFAIMQUQLP-UHFFFAOYSA-N
XLogP6.55
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate
CID 91305477
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[1-(2-methylpropylamino)ethyl]benzamide;hydrochloride
CID 44568629
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride
CID 68911995
(1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride
CID 86634598
sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 23696344
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
CID 44568757
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 44568665
3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride
CID 68910714
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide
CID 19337382
[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid
CID 68908599
N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylbutanamide
CID 11963140
(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97270084

Frequently Asked Questions

What is the IUPAC name of [4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride?
The IUPAC name of [4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride (CID 68912235) is [4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride.
What is the SMILES notation for [4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride?
The canonical SMILES for [4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride is Cc1cc(NC(=O)OC2CCC(CN3CCCC3)CC2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl.
What is the InChIKey of [4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride?
The InChIKey is NSIRHFAIMQUQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClN4O3.ClH/c1-19(2)18-34-25-11-8-23(28)15-22(25)17-32-20(3)14-26(30-32)29-27(33)35-24-9-6-21(7-10-24)16-31-12-4-5-13-31;/h8,11,14-15,19,21,24H,4-7,9-10,12-13,16-18H2,1-3H3,(H,29,30,33);1H.
What are the key properties of [4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride?
[4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride has a molecular weight of 539.55 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride is sourced from PubChem (CID 68912235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).