[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone

C13H18N4O3 — CID 155507320

IUPAC[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
SMILESCn1ccn2ncc(C(=O)N3CC[C@H](CO)[C@H](O)C3)c12
InChIInChI=1S/C13H18N4O3/c1-15-4-5-17-12(15)10(6-14-17)13(20)16-3-2-9(8-18)11(19)7-16/h4-6,9,11,18-19H,2-3,7-8H2,1H3/t9-,11-/m1/s1
InChIKeyXNIMAZRDPKBORV-MWLCHTKSSA-N
MW278.31 g/mol
LogP-0.51
Rot. Bonds2

About [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone

[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone (PubChem CID 155507320) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
PubChem CID155507320
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
SMILESCn1ccn2ncc(C(=O)N3CC[C@H](CO)[C@H](O)C3)c12
InChIInChI=1S/C13H18N4O3/c1-15-4-5-17-12(15)10(6-14-17)13(20)16-3-2-9(8-18)11(19)7-16/h4-6,9,11,18-19H,2-3,7-8H2,1H3/t9-,11-/m1/s1
InChIKeyXNIMAZRDPKBORV-MWLCHTKSSA-N
XLogP-0.51
TPSA83.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
CID 166301409
[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
CID 138806010
benzyl N-[(3S)-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)pyrrolidin-3-yl]carbamate
CID 99957560
[(3R)-1-[1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95558047
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)piperidine-3-carboxylic acid
CID 164689267
(1-methylimidazo[2,1-e]pyrazol-7-yl)-[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 95213744
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
CID 162628511
2-(4-methoxyphenyl)-1-[4-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137344851
(3aS,6aS)-5-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one;formic acid
CID 154892205
(2-chloro-5-methylphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 155492853
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 56885604
[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
CID 155504162

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone (CID 155507320) is [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone is Cn1ccn2ncc(C(=O)N3CC[C@H](CO)[C@H](O)C3)c12.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
The InChIKey is XNIMAZRDPKBORV-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-15-4-5-17-12(15)10(6-14-17)13(20)16-3-2-9(8-18)11(19)7-16/h4-6,9,11,18-19H,2-3,7-8H2,1H3/t9-,11-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone?
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone has a molecular weight of 278.31 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone is sourced from PubChem (CID 155507320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).