(1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

C19H30N4O4 — CID 11314946

IUPAC(1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CC)CCCC1)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C19H30N4O4/c1-3-5-8-14(16(24)17(25)22-15-9-12-20-23-15)21-18(26)27-13-19(4-2)10-6-7-11-19/h9,12,14H,3-8,10-11,13H2,1-2H3,(H,21,26)(H2,20,22,23,25)/t14-/m0/s1
InChIKeyBEUAOGBHKDQGGZ-AWEZNQCLSA-N
MW378.47 g/mol
LogP3.17
Rot. Bonds10

About (1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

(1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (PubChem CID 11314946) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is (1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Name(1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
PubChem CID11314946
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Name(1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CC)CCCC1)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C19H30N4O4/c1-3-5-8-14(16(24)17(25)22-15-9-12-20-23-15)21-18(26)27-13-19(4-2)10-6-7-11-19/h9,12,14H,3-8,10-11,13H2,1-2H3,(H,21,26)(H2,20,22,23,25)/t14-/m0/s1
InChIKeyBEUAOGBHKDQGGZ-AWEZNQCLSA-N
XLogP3.17
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
CID 10316842
2,4-dimethylpentan-3-yl N-[(3S)-1-[(1-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11211199
2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-methyl-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11222736
2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-cyano-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11269348
2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-bromo-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11453603
(1-ethylcyclobutyl)methyl N-[(3S)-1-[[2-(3,3-dimethylbutyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11155113
(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate
CID 11165672
[1-(1H-Pyrazol-3-ylaminooxalyl)-pentyl]-carbamic acid 1-ethyl-cyclohexylmethyl ester
CID 11176831
2,4-dimethylpentan-3-yl N-[(3S)-1-[[2-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11201021
(1-ethylcyclobutyl)methyl N-[(3S)-1-[[2-(cyclopropylmethyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11235460
2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11269005
(1-ethylcyclopentyl)methyl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11269375

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The IUPAC name of (1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (CID 11314946) is (1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.
What is the SMILES notation for (1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The canonical SMILES for (1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC1(CC)CCCC1)C(=O)C(=O)Nc1ccn[nH]1.
What is the InChIKey of (1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The InChIKey is BEUAOGBHKDQGGZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-3-5-8-14(16(24)17(25)22-15-9-12-20-23-15)21-18(26)27-13-19(4-2)10-6-7-11-19/h9,12,14H,3-8,10-11,13H2,1-2H3,(H,21,26)(H2,20,22,23,25)/t14-/m0/s1.
What are the key properties of (1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
(1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate has a molecular weight of 378.47 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 11314946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).