benzyl N-[1-(4-aminocyclohexyl)-3-(3-methoxypropoxy)pyrazol-4-yl]carbamate;hydrochloride

C21H31ClN4O4 — CID 146446084

IUPACbenzyl N-[1-(4-aminocyclohexyl)-3-(3-methoxypropoxy)pyrazol-4-yl]carbamate;hydrochloride
SMILESCOCCCOc1nn(C2CCC(N)CC2)cc1NC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C21H30N4O4.ClH/c1-27-12-5-13-28-20-19(14-25(24-20)18-10-8-17(22)9-11-18)23-21(26)29-15-16-6-3-2-4-7-16;/h2-4,6-7,14,17-18H,5,8-13,15,22H2,1H3,(H,23,26);1H
InChIKeyWSYCKYSUTVTVPG-UHFFFAOYSA-N
MW438.96 g/mol
LogP3.91
Rot. Bonds9

About benzyl N-[1-(4-aminocyclohexyl)-3-(3-methoxypropoxy)pyrazol-4-yl]carbamate;hydrochloride

benzyl N-[1-(4-aminocyclohexyl)-3-(3-methoxypropoxy)pyrazol-4-yl]carbamate;hydrochloride (PubChem CID 146446084) has the molecular formula C21H31ClN4O4 and a molecular weight of 438.96 g/mol. Its IUPAC name is benzyl N-[1-(4-aminocyclohexyl)-3-(3-methoxypropoxy)pyrazol-4-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[1-(4-aminocyclohexyl)-3-(3-methoxypropoxy)pyrazol-4-yl]carbamate;hydrochloride
PubChem CID146446084
Molecular FormulaC21H31ClN4O4
Molecular Weight438.96 g/mol
Exact Mass438.20
IUPAC Namebenzyl N-[1-(4-aminocyclohexyl)-3-(3-methoxypropoxy)pyrazol-4-yl]carbamate;hydrochloride
SMILESCOCCCOc1nn(C2CCC(N)CC2)cc1NC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C21H30N4O4.ClH/c1-27-12-5-13-28-20-19(14-25(24-20)18-10-8-17(22)9-11-18)23-21(26)29-15-16-6-3-2-4-7-16;/h2-4,6-7,14,17-18H,5,8-13,15,22H2,1H3,(H,23,26);1H
InChIKeyWSYCKYSUTVTVPG-UHFFFAOYSA-N
XLogP3.91
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4-aminocyclohexyl)-3-(3-methoxypropoxy)pyrazol-4-yl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[1-(4-aminocyclohexyl)-3-(3-methoxypropoxy)pyrazol-4-yl]carbamate;hydrochloride (CID 146446084) is benzyl N-[1-(4-aminocyclohexyl)-3-(3-methoxypropoxy)pyrazol-4-yl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[1-(4-aminocyclohexyl)-3-(3-methoxypropoxy)pyrazol-4-yl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[1-(4-aminocyclohexyl)-3-(3-methoxypropoxy)pyrazol-4-yl]carbamate;hydrochloride is COCCCOc1nn(C2CCC(N)CC2)cc1NC(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl N-[1-(4-aminocyclohexyl)-3-(3-methoxypropoxy)pyrazol-4-yl]carbamate;hydrochloride?
The InChIKey is WSYCKYSUTVTVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4.ClH/c1-27-12-5-13-28-20-19(14-25(24-20)18-10-8-17(22)9-11-18)23-21(26)29-15-16-6-3-2-4-7-16;/h2-4,6-7,14,17-18H,5,8-13,15,22H2,1H3,(H,23,26);1H.
What are the key properties of benzyl N-[1-(4-aminocyclohexyl)-3-(3-methoxypropoxy)pyrazol-4-yl]carbamate;hydrochloride?
benzyl N-[1-(4-aminocyclohexyl)-3-(3-methoxypropoxy)pyrazol-4-yl]carbamate;hydrochloride has a molecular weight of 438.96 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4-aminocyclohexyl)-3-(3-methoxypropoxy)pyrazol-4-yl]carbamate;hydrochloride is sourced from PubChem (CID 146446084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).