(1S,3R,4R)-3-propoxy-4-(propylcarbamoylamino)-N-[2-(1H-pyrazol-5-yl)ethyl]cyclohexane-1-carboxamide

C19H33N5O3 — CID 157017225

IUPAC(1S,3R,4R)-3-propoxy-4-(propylcarbamoylamino)-N-[2-(1H-pyrazol-5-yl)ethyl]cyclohexane-1-carboxamide
SMILESCCCNC(=O)N[C@@H]1CC[C@H](C(=O)NCCc2ccn[nH]2)C[C@H]1OCCC
InChIInChI=1S/C19H33N5O3/c1-3-9-21-19(26)23-16-6-5-14(13-17(16)27-12-4-2)18(25)20-10-7-15-8-11-22-24-15/h8,11,14,16-17H,3-7,9-10,12-13H2,1-2H3,(H,20,25)(H,22,24)(H2,21,23,26)/t14-,16+,17+/m0/s1
InChIKeyHITQOQRZAOVKTN-USXIJHARSA-N
MW379.51 g/mol
LogP1.74
Rot. Bonds10

About (1S,3R,4R)-3-propoxy-4-(propylcarbamoylamino)-N-[2-(1H-pyrazol-5-yl)ethyl]cyclohexane-1-carboxamide

(1S,3R,4R)-3-propoxy-4-(propylcarbamoylamino)-N-[2-(1H-pyrazol-5-yl)ethyl]cyclohexane-1-carboxamide (PubChem CID 157017225) has the molecular formula C19H33N5O3 and a molecular weight of 379.51 g/mol. Its IUPAC name is (1S,3R,4R)-3-propoxy-4-(propylcarbamoylamino)-N-[2-(1H-pyrazol-5-yl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-propoxy-4-(propylcarbamoylamino)-N-[2-(1H-pyrazol-5-yl)ethyl]cyclohexane-1-carboxamide
PubChem CID157017225
Molecular FormulaC19H33N5O3
Molecular Weight379.51 g/mol
Exact Mass379.26
IUPAC Name(1S,3R,4R)-3-propoxy-4-(propylcarbamoylamino)-N-[2-(1H-pyrazol-5-yl)ethyl]cyclohexane-1-carboxamide
SMILESCCCNC(=O)N[C@@H]1CC[C@H](C(=O)NCCc2ccn[nH]2)C[C@H]1OCCC
InChIInChI=1S/C19H33N5O3/c1-3-9-21-19(26)23-16-6-5-14(13-17(16)27-12-4-2)18(25)20-10-7-15-8-11-22-24-15/h8,11,14,16-17H,3-7,9-10,12-13H2,1-2H3,(H,20,25)(H,22,24)(H2,21,23,26)/t14-,16+,17+/m0/s1
InChIKeyHITQOQRZAOVKTN-USXIJHARSA-N
XLogP1.74
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-propoxy-4-(propylcarbamoylamino)-N-[2-(1H-pyrazol-5-yl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-3-propoxy-4-(propylcarbamoylamino)-N-[2-(1H-pyrazol-5-yl)ethyl]cyclohexane-1-carboxamide (CID 157017225) is (1S,3R,4R)-3-propoxy-4-(propylcarbamoylamino)-N-[2-(1H-pyrazol-5-yl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-propoxy-4-(propylcarbamoylamino)-N-[2-(1H-pyrazol-5-yl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-propoxy-4-(propylcarbamoylamino)-N-[2-(1H-pyrazol-5-yl)ethyl]cyclohexane-1-carboxamide is CCCNC(=O)N[C@@H]1CC[C@H](C(=O)NCCc2ccn[nH]2)C[C@H]1OCCC.
What is the InChIKey of (1S,3R,4R)-3-propoxy-4-(propylcarbamoylamino)-N-[2-(1H-pyrazol-5-yl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is HITQOQRZAOVKTN-USXIJHARSA-N. The full InChI is InChI=1S/C19H33N5O3/c1-3-9-21-19(26)23-16-6-5-14(13-17(16)27-12-4-2)18(25)20-10-7-15-8-11-22-24-15/h8,11,14,16-17H,3-7,9-10,12-13H2,1-2H3,(H,20,25)(H,22,24)(H2,21,23,26)/t14-,16+,17+/m0/s1.
What are the key properties of (1S,3R,4R)-3-propoxy-4-(propylcarbamoylamino)-N-[2-(1H-pyrazol-5-yl)ethyl]cyclohexane-1-carboxamide?
(1S,3R,4R)-3-propoxy-4-(propylcarbamoylamino)-N-[2-(1H-pyrazol-5-yl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 1.74, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-propoxy-4-(propylcarbamoylamino)-N-[2-(1H-pyrazol-5-yl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 157017225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).