trans-(1S,3R)-3-N-ethyl-1,2,2-trimethyl-1-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]cyclopentane-1,3-dicarboxamide

C18H29N5O3 — CID 164630044

IUPACtrans-(1S,3R)-3-N-ethyl-1,2,2-trimethyl-1-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]cyclopentane-1,3-dicarboxamide
SMILESCCNC(=O)[C@@H]1CC[C@](C)(C(=O)Nc2cnn(CC(=O)NC)c2)C1(C)C
InChIInChI=1S/C18H29N5O3/c1-6-20-15(25)13-7-8-18(4,17(13,2)3)16(26)22-12-9-21-23(10-12)11-14(24)19-5/h9-10,13H,6-8,11H2,1-5H3,(H,19,24)(H,20,25)(H,22,26)/t13-,18+/m0/s1
InChIKeyJKZODRJRLHOWER-SCLBCKFNSA-N
MW363.46 g/mol
LogP1.15
Rot. Bonds6

About trans-(1S,3R)-3-N-ethyl-1,2,2-trimethyl-1-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]cyclopentane-1,3-dicarboxamide

trans-(1S,3R)-3-N-ethyl-1,2,2-trimethyl-1-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]cyclopentane-1,3-dicarboxamide (PubChem CID 164630044) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is trans-(1S,3R)-3-N-ethyl-1,2,2-trimethyl-1-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]cyclopentane-1,3-dicarboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-3-N-ethyl-1,2,2-trimethyl-1-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]cyclopentane-1,3-dicarboxamide
PubChem CID164630044
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Nametrans-(1S,3R)-3-N-ethyl-1,2,2-trimethyl-1-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]cyclopentane-1,3-dicarboxamide
SMILESCCNC(=O)[C@@H]1CC[C@](C)(C(=O)Nc2cnn(CC(=O)NC)c2)C1(C)C
InChIInChI=1S/C18H29N5O3/c1-6-20-15(25)13-7-8-18(4,17(13,2)3)16(26)22-12-9-21-23(10-12)11-14(24)19-5/h9-10,13H,6-8,11H2,1-5H3,(H,19,24)(H,20,25)(H,22,26)/t13-,18+/m0/s1
InChIKeyJKZODRJRLHOWER-SCLBCKFNSA-N
XLogP1.15
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-5-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N-(1-methylpyrazol-4-yl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 156017073
N-(1-ethyl-1H-pyrazol-4-yl)cyclopentanecarboxamide
CID 51078639
2-acetamido-2-cyclopentyl-N-(1-methylpyrazol-4-yl)acetamide
CID 45817623
2-(2-bicyclo[2.2.1]heptanyl)-N-(1-ethylpyrazol-4-yl)acetamide
CID 51114234
4-methyl-N-[2-[methyl-(1-methylpyrazol-4-yl)amino]-2-oxoethyl]pentanamide
CID 71986184
1-acetamido-N-(1-ethylpyrazol-4-yl)cyclohexane-1-carboxamide
CID 75416559
N-methyl-2-[4-[(2,4,4-trimethylcyclopentyl)amino]pyrazol-1-yl]acetamide
CID 121520501
(2S)-2-amino-3-cyclopentyl-N-[1-(difluoromethyl)pyrazol-4-yl]propanamide
CID 177043357
(2S)-2-amino-3-(3-fluorocyclopentyl)-N-(1-methylpyrazol-4-yl)propanamide
CID 177043359
N-[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 49054469
N-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 53601495
N-[4-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-4-oxobutan-2-yl]cyclopentanecarboxamide
CID 60322506

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-N-ethyl-1,2,2-trimethyl-1-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]cyclopentane-1,3-dicarboxamide?
The IUPAC name of trans-(1S,3R)-3-N-ethyl-1,2,2-trimethyl-1-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]cyclopentane-1,3-dicarboxamide (CID 164630044) is trans-(1S,3R)-3-N-ethyl-1,2,2-trimethyl-1-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]cyclopentane-1,3-dicarboxamide.
What is the SMILES notation for trans-(1S,3R)-3-N-ethyl-1,2,2-trimethyl-1-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]cyclopentane-1,3-dicarboxamide?
The canonical SMILES for trans-(1S,3R)-3-N-ethyl-1,2,2-trimethyl-1-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]cyclopentane-1,3-dicarboxamide is CCNC(=O)[C@@H]1CC[C@](C)(C(=O)Nc2cnn(CC(=O)NC)c2)C1(C)C.
What is the InChIKey of trans-(1S,3R)-3-N-ethyl-1,2,2-trimethyl-1-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]cyclopentane-1,3-dicarboxamide?
The InChIKey is JKZODRJRLHOWER-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-6-20-15(25)13-7-8-18(4,17(13,2)3)16(26)22-12-9-21-23(10-12)11-14(24)19-5/h9-10,13H,6-8,11H2,1-5H3,(H,19,24)(H,20,25)(H,22,26)/t13-,18+/m0/s1.
What are the key properties of trans-(1S,3R)-3-N-ethyl-1,2,2-trimethyl-1-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]cyclopentane-1,3-dicarboxamide?
trans-(1S,3R)-3-N-ethyl-1,2,2-trimethyl-1-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]cyclopentane-1,3-dicarboxamide has a molecular weight of 363.46 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-N-ethyl-1,2,2-trimethyl-1-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]cyclopentane-1,3-dicarboxamide is sourced from PubChem (CID 164630044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).