(1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride

C25H38Cl2N4O3 — CID 86634598

IUPAC(1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride
SMILESCCCN1CCC(OC(=O)N(C)c2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)CC1.Cl
InChIInChI=1S/C25H37ClN4O3.ClH/c1-6-11-29-12-9-22(10-13-29)33-25(31)28(5)24-14-19(4)30(27-24)16-20-15-21(26)7-8-23(20)32-17-18(2)3;/h7-8,14-15,18,22H,6,9-13,16-17H2,1-5H3;1H
InChIKeyFDKIOVCWLWKTGW-UHFFFAOYSA-N
MW513.51 g/mol
LogP5.80
Rot. Bonds9

About (1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride

(1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride (PubChem CID 86634598) has the molecular formula C25H38Cl2N4O3 and a molecular weight of 513.51 g/mol. Its IUPAC name is (1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride.

Molecular Properties

Compound Name(1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride
PubChem CID86634598
Molecular FormulaC25H38Cl2N4O3
Molecular Weight513.51 g/mol
Exact Mass512.23
IUPAC Name(1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride
SMILESCCCN1CCC(OC(=O)N(C)c2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)CC1.Cl
InChIInChI=1S/C25H37ClN4O3.ClH/c1-6-11-29-12-9-22(10-13-29)33-25(31)28(5)24-14-19(4)30(27-24)16-20-15-21(26)7-8-23(20)32-17-18(2)3;/h7-8,14-15,18,22H,6,9-13,16-17H2,1-5H3;1H
InChIKeyFDKIOVCWLWKTGW-UHFFFAOYSA-N
XLogP5.80
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid
CID 68908599
[4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride
CID 68912235
[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl] N-[4-(piperidin-1-ylmethyl)cyclohexyl]carbamate
CID 91305477
sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 23696344
3-[4-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-3-oxopiperazin-1-yl]propanamide;hydrochloride
CID 68910714
[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid
CID 68909012
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
CID 44568757
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride
CID 68911995
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[1-(2-methylpropylamino)ethyl]benzamide;hydrochloride
CID 44568629
[1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-(piperidin-4-ylmethyl)carbamic acid;hydrochloride
CID 68908566
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 44568665
[1-[1-[5-chloro-2-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazol-3-yl] hydrogen carbonate
CID 69142463

Frequently Asked Questions

What is the IUPAC name of (1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride?
The IUPAC name of (1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride (CID 86634598) is (1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride.
What is the SMILES notation for (1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride?
The canonical SMILES for (1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride is CCCN1CCC(OC(=O)N(C)c2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)CC1.Cl.
What is the InChIKey of (1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride?
The InChIKey is FDKIOVCWLWKTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClN4O3.ClH/c1-6-11-29-12-9-22(10-13-29)33-25(31)28(5)24-14-19(4)30(27-24)16-20-15-21(26)7-8-23(20)32-17-18(2)3;/h7-8,14-15,18,22H,6,9-13,16-17H2,1-5H3;1H.
What are the key properties of (1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride?
(1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride has a molecular weight of 513.51 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propylpiperidin-4-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-methylcarbamate;hydrochloride is sourced from PubChem (CID 86634598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).