3-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

C18H30N6O3 — CID 72907418

IUPAC3-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)c2cc(N)n[nH]2)CN1C1CCOCC1
InChIInChI=1S/C18H30N6O3/c1-3-23(4-2)18(26)15-9-12(11-24(15)13-5-7-27-8-6-13)20-17(25)14-10-16(19)22-21-14/h10,12-13,15H,3-9,11H2,1-2H3,(H,20,25)(H3,19,21,22)/t12-,15-/m0/s1
InChIKeyXRCPKBUHBXHYQG-WFASDCNBSA-N
MW378.48 g/mol
LogP0.21
Rot. Bonds6

About 3-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide

3-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 72907418) has the molecular formula C18H30N6O3 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
PubChem CID72907418
Molecular FormulaC18H30N6O3
Molecular Weight378.48 g/mol
Exact Mass378.24
IUPAC Name3-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)c2cc(N)n[nH]2)CN1C1CCOCC1
InChIInChI=1S/C18H30N6O3/c1-3-23(4-2)18(26)15-9-12(11-24(15)13-5-7-27-8-6-13)20-17(25)14-10-16(19)22-21-14/h10,12-13,15H,3-9,11H2,1-2H3,(H,20,25)(H3,19,21,22)/t12-,15-/m0/s1
InChIKeyXRCPKBUHBXHYQG-WFASDCNBSA-N
XLogP0.21
TPSA116.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-4-carboxamide
CID 156605980
N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-2-carboxamide
CID 72874926
(2S,4R)-N,N-diethyl-4-(furan-2-carbonylamino)-1-(oxan-4-yl)pyrrolidine-2-carboxamide
CID 72840620
(2S,4S)-N,N-diethyl-1-(oxan-4-yl)-4-(thiophene-2-carbonylamino)pyrrolidine-2-carboxamide
CID 72883740
N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
CID 72870987
3-amino-N-(oxan-3-yl)-1H-pyrazole-5-carboxamide
CID 64525648
3-amino-N-(1-propylpiperidin-4-yl)-1H-pyrazole-5-carboxamide
CID 64525063
(2S,4R)-1-cyclopentyl-N,N-diethyl-4-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]pyrrolidine-2-carboxamide
CID 72852321
3-amino-N-(4-propylcyclohexyl)-1H-pyrazole-5-carboxamide
CID 64524883
N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
CID 72844470
4-chloro-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 72879381
N-[(3R,5S)-1-cyclohexyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
CID 72937755

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide (CID 72907418) is 3-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@H](NC(=O)c2cc(N)n[nH]2)CN1C1CCOCC1.
What is the InChIKey of 3-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is XRCPKBUHBXHYQG-WFASDCNBSA-N. The full InChI is InChI=1S/C18H30N6O3/c1-3-23(4-2)18(26)15-9-12(11-24(15)13-5-7-27-8-6-13)20-17(25)14-10-16(19)22-21-14/h10,12-13,15H,3-9,11H2,1-2H3,(H,20,25)(H3,19,21,22)/t12-,15-/m0/s1.
What are the key properties of 3-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide?
3-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3S,5S)-5-(diethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 72907418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).