2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-methoxypyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide

C19H26N6O5 — CID 123604282

IUPAC2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-methoxypyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide
SMILESCOc1nccc(NC(=O)C2CC=NN2C(=O)C(CC2CCCC2)CN(O)C=O)n1
InChIInChI=1S/C19H26N6O5/c1-30-19-20-8-7-16(23-19)22-17(27)15-6-9-21-25(15)18(28)14(11-24(29)12-26)10-13-4-2-3-5-13/h7-9,12-15,29H,2-6,10-11H2,1H3,(H,20,22,23,27)
InChIKeyHOQDHWXOQDYUGL-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.05
Rot. Bonds9

About 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-methoxypyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide

2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-methoxypyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide (PubChem CID 123604282) has the molecular formula C19H26N6O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-methoxypyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-methoxypyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide
PubChem CID123604282
Molecular FormulaC19H26N6O5
Molecular Weight418.45 g/mol
Exact Mass418.20
IUPAC Name2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-methoxypyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide
SMILESCOc1nccc(NC(=O)C2CC=NN2C(=O)C(CC2CCCC2)CN(O)C=O)n1
InChIInChI=1S/C19H26N6O5/c1-30-19-20-8-7-16(23-19)22-17(27)15-6-9-21-25(15)18(28)14(11-24(29)12-26)10-13-4-2-3-5-13/h7-9,12-15,29H,2-6,10-11H2,1H3,(H,20,22,23,27)
InChIKeyHOQDHWXOQDYUGL-UHFFFAOYSA-N
XLogP1.05
TPSA137.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide
CID 66547740
N-(6-chloro-2-pyridinyl)-2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide
CID 77137106
N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-(3-methoxypyrazin-2-yl)acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide
CID 159188199
2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(3-methoxyphenyl)diazinane-1-carboxamide
CID 56670435
(2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 118712594
benzyl (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-3-[(4-pyridin-2-ylpyrimidin-2-yl)carbamoyl]pyrazolidine-1-carboxylate
CID 131732109
2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(7-methylpurin-6-yl)pyrazolidine-3-carboxamide
CID 77137546
N-[(2R)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]pyridine-4-carboxamide
CID 87353973
N-(5-tert-butyl-1,2-oxazol-3-yl)-5-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 138607301
(3S)-N-(2H-benzotriazol-5-yl)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carboxamide
CID 66548080
(6S)-5-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(furan-2-yl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 157200656
ethyl 5-[[2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrazolidine-3-carbonyl]amino]-1,3,4-oxadiazole-2-carboxylate
CID 77137105

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-methoxypyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-methoxypyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide (CID 123604282) is 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-methoxypyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-methoxypyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-methoxypyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide is COc1nccc(NC(=O)C2CC=NN2C(=O)C(CC2CCCC2)CN(O)C=O)n1.
What is the InChIKey of 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-methoxypyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is HOQDHWXOQDYUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O5/c1-30-19-20-8-7-16(23-19)22-17(27)15-6-9-21-25(15)18(28)14(11-24(29)12-26)10-13-4-2-3-5-13/h7-9,12-15,29H,2-6,10-11H2,1H3,(H,20,22,23,27).
What are the key properties of 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-methoxypyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide?
2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-methoxypyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 1.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-methoxypyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 123604282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).