(1S,3R,4R)-3-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-propan-2-yl-4-propoxycyclohexane-1-carboxamide

C19H33N5O3 — CID 163306534

IUPAC(1S,3R,4R)-3-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-propan-2-yl-4-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NC(C)C)C[C@H]1NC(=O)Cn1nc(C)cc1N
InChIInChI=1S/C19H33N5O3/c1-5-8-27-16-7-6-14(19(26)21-12(2)3)10-15(16)22-18(25)11-24-17(20)9-13(4)23-24/h9,12,14-16H,5-8,10-11,20H2,1-4H3,(H,21,26)(H,22,25)/t14-,15+,16+/m0/s1
InChIKeyIXRNXBIIBQDUBI-ARFHVFGLSA-N
MW379.51 g/mol
LogP1.38
Rot. Bonds8

About (1S,3R,4R)-3-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-propan-2-yl-4-propoxycyclohexane-1-carboxamide

(1S,3R,4R)-3-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-propan-2-yl-4-propoxycyclohexane-1-carboxamide (PubChem CID 163306534) has the molecular formula C19H33N5O3 and a molecular weight of 379.51 g/mol. Its IUPAC name is (1S,3R,4R)-3-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-propan-2-yl-4-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-propan-2-yl-4-propoxycyclohexane-1-carboxamide
PubChem CID163306534
Molecular FormulaC19H33N5O3
Molecular Weight379.51 g/mol
Exact Mass379.26
IUPAC Name(1S,3R,4R)-3-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-propan-2-yl-4-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@H]1CC[C@H](C(=O)NC(C)C)C[C@H]1NC(=O)Cn1nc(C)cc1N
InChIInChI=1S/C19H33N5O3/c1-5-8-27-16-7-6-14(19(26)21-12(2)3)10-15(16)22-18(25)11-24-17(20)9-13(4)23-24/h9,12,14-16H,5-8,10-11,20H2,1-4H3,(H,21,26)(H,22,25)/t14-,15+,16+/m0/s1
InChIKeyIXRNXBIIBQDUBI-ARFHVFGLSA-N
XLogP1.38
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-propan-2-yl-4-propoxycyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-3-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-propan-2-yl-4-propoxycyclohexane-1-carboxamide (CID 163306534) is (1S,3R,4R)-3-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-propan-2-yl-4-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-propan-2-yl-4-propoxycyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-propan-2-yl-4-propoxycyclohexane-1-carboxamide is CCCO[C@@H]1CC[C@H](C(=O)NC(C)C)C[C@H]1NC(=O)Cn1nc(C)cc1N.
What is the InChIKey of (1S,3R,4R)-3-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-propan-2-yl-4-propoxycyclohexane-1-carboxamide?
The InChIKey is IXRNXBIIBQDUBI-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H33N5O3/c1-5-8-27-16-7-6-14(19(26)21-12(2)3)10-15(16)22-18(25)11-24-17(20)9-13(4)23-24/h9,12,14-16H,5-8,10-11,20H2,1-4H3,(H,21,26)(H,22,25)/t14-,15+,16+/m0/s1.
What are the key properties of (1S,3R,4R)-3-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-propan-2-yl-4-propoxycyclohexane-1-carboxamide?
(1S,3R,4R)-3-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-propan-2-yl-4-propoxycyclohexane-1-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 1.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-[[2-(5-amino-3-methylpyrazol-1-yl)acetyl]amino]-N-propan-2-yl-4-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 163306534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).