(1S,3R,4R)-3-(cyclopentylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propoxycyclohexane-1-carboxamide

C21H36N4O2 — CID 157012237

IUPAC(1S,3R,4R)-3-(cyclopentylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NCc2c(C)n[nH]c2C)C[C@H]1NC1CCCC1
InChIInChI=1S/C21H36N4O2/c1-4-11-27-20-10-9-16(12-19(20)23-17-7-5-6-8-17)21(26)22-13-18-14(2)24-25-15(18)3/h16-17,19-20,23H,4-13H2,1-3H3,(H,22,26)(H,24,25)/t16-,19+,20+/m0/s1
InChIKeyWDNYLYRPEFOEGM-PWIZWCRZSA-N
MW376.55 g/mol
LogP3.14
Rot. Bonds8

About (1S,3R,4R)-3-(cyclopentylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propoxycyclohexane-1-carboxamide

(1S,3R,4R)-3-(cyclopentylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propoxycyclohexane-1-carboxamide (PubChem CID 157012237) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is (1S,3R,4R)-3-(cyclopentylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-(cyclopentylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propoxycyclohexane-1-carboxamide
PubChem CID157012237
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name(1S,3R,4R)-3-(cyclopentylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NCc2c(C)n[nH]c2C)C[C@H]1NC1CCCC1
InChIInChI=1S/C21H36N4O2/c1-4-11-27-20-10-9-16(12-19(20)23-17-7-5-6-8-17)21(26)22-13-18-14(2)24-25-15(18)3/h16-17,19-20,23H,4-13H2,1-3H3,(H,22,26)(H,24,25)/t16-,19+,20+/m0/s1
InChIKeyWDNYLYRPEFOEGM-PWIZWCRZSA-N
XLogP3.14
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-(cyclopentylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propoxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-3-(cyclopentylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propoxycyclohexane-1-carboxamide (CID 157012237) is (1S,3R,4R)-3-(cyclopentylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-(cyclopentylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propoxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-(cyclopentylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propoxycyclohexane-1-carboxamide is CCCO[C@@H]1CC[C@H](C(=O)NCc2c(C)n[nH]c2C)C[C@H]1NC1CCCC1.
What is the InChIKey of (1S,3R,4R)-3-(cyclopentylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propoxycyclohexane-1-carboxamide?
The InChIKey is WDNYLYRPEFOEGM-PWIZWCRZSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-4-11-27-20-10-9-16(12-19(20)23-17-7-5-6-8-17)21(26)22-13-18-14(2)24-25-15(18)3/h16-17,19-20,23H,4-13H2,1-3H3,(H,22,26)(H,24,25)/t16-,19+,20+/m0/s1.
What are the key properties of (1S,3R,4R)-3-(cyclopentylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propoxycyclohexane-1-carboxamide?
(1S,3R,4R)-3-(cyclopentylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propoxycyclohexane-1-carboxamide has a molecular weight of 376.55 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-(cyclopentylamino)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 157012237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).