(1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one

C19H30N4O2 — CID 110201238

IUPAC(1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCCn1nccc1C(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C19H30N4O2/c1-2-23-17(11-13-21-23)19(25)22-14-8-4-3-7-12-20-18(24)15-9-5-6-10-16(15)22/h11,13,15-16H,2-10,12,14H2,1H3,(H,20,24)/t15-,16+/m1/s1
InChIKeyVCYRUILHBKYWFJ-CVEARBPZSA-N
MW346.48 g/mol
LogP2.59
Rot. Bonds2

About (1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one

(1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one (PubChem CID 110201238) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is (1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one.

Molecular Properties

Compound Name(1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
PubChem CID110201238
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name(1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one
SMILESCCn1nccc1C(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C19H30N4O2/c1-2-23-17(11-13-21-23)19(25)22-14-8-4-3-7-12-20-18(24)15-9-5-6-10-16(15)22/h11,13,15-16H,2-10,12,14H2,1H3,(H,20,24)/t15-,16+/m1/s1
InChIKeyVCYRUILHBKYWFJ-CVEARBPZSA-N
XLogP2.59
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one with MolForge

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Related Compounds

(8aR,11aS)-1-(2-ethylpyrazole-3-carbonyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201569
US20230286943, Example 58
CID 168679397
N-[(2-ethylpyrazol-3-yl)methyl]cyclohexanecarboxamide
CID 19294730
N-[(1-methyl-1H-pyrazol-5-yl)methyl]cyclohexanecarboxamide
CID 19575432
3-isobutyl-1-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1H-pyrazole-5-carboxamide
CID 70779406
1-ethyl-N-[(7-oxoazepan-2-yl)methyl]pyrazole-3-carboxamide
CID 91920116
2-Ethyl-6-(1-methylpyrazole-3-carbonyl)-2,6-diazaspiro[4.5]decan-3-one
CID 118738748
4-Fluoro-N-(2-methoxyethyl)-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
CID 124053494
5-(1-Ethyl-1H-pyrazole-3-carbonyl)-decahydro-1H-pyrrolo[3,4-D]indol-1-one
CID 124072831
5-[1-(1-Ethyl-1H-pyrazole-5-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
CID 110201708
WO2022091056, Example 111
CID 164514349
N,N-dicyclohexyl-1-methyl-1H-pyrazole-5-carboxamide
CID 19617269

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The IUPAC name of (1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one (CID 110201238) is (1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one.
What is the SMILES notation for (1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The canonical SMILES for (1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one is CCn1nccc1C(=O)N1CCCCCCNC(=O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
The InChIKey is VCYRUILHBKYWFJ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-2-23-17(11-13-21-23)19(25)22-14-8-4-3-7-12-20-18(24)15-9-5-6-10-16(15)22/h11,13,15-16H,2-10,12,14H2,1H3,(H,20,24)/t15-,16+/m1/s1.
What are the key properties of (1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one?
(1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one has a molecular weight of 346.48 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-2-(2-ethylpyrazole-3-carbonyl)-2,9-diazabicyclo[9.4.0]pentadecan-10-one is sourced from PubChem (CID 110201238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).