[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone

C18H22N4O2 — CID 110202826

IUPAC[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1C[C@@H](COCC2CC2)[C@H](c2ccncc2)C1
InChIInChI=1S/C18H22N4O2/c23-18(15-7-20-21-8-15)22-9-16(12-24-11-13-1-2-13)17(10-22)14-3-5-19-6-4-14/h3-8,13,16-17H,1-2,9-12H2,(H,20,21)/t16-,17-/m0/s1
InChIKeyNKFQQOHWJOZWOC-IRXDYDNUSA-N
MW326.40 g/mol
LogP2.09
Rot. Bonds6

About [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone

[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone (PubChem CID 110202826) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
PubChem CID110202826
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1C[C@@H](COCC2CC2)[C@H](c2ccncc2)C1
InChIInChI=1S/C18H22N4O2/c23-18(15-7-20-21-8-15)22-9-16(12-24-11-13-1-2-13)17(10-22)14-3-5-19-6-4-14/h3-8,13,16-17H,1-2,9-12H2,(H,20,21)/t16-,17-/m0/s1
InChIKeyNKFQQOHWJOZWOC-IRXDYDNUSA-N
XLogP2.09
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 110202800
1H-pyrazol-4-yl-(4-pyridin-4-yloxypiperidin-1-yl)methanone
CID 131929770
[4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 43582926
[3-(cyclopropylmethoxymethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 156611367
(3,4-dimethylphenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 110202750
(3-chlorophenyl)-[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 110202749
imidazo[1,2-a]pyridin-2-yl-[(3S,4R)-3-(methoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 110202696
(3-phenylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 62069692
[3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 114801677
[3-(bromomethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80660595
[3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70203150
[(8S)-8-(cyclopropylmethoxymethyl)-5-methyl-2,5-diazaspiro[3.5]nonan-2-yl]-pyridin-4-ylmethanone
CID 124813600

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone?
The IUPAC name of [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone (CID 110202826) is [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone is O=C(c1cn[nH]c1)N1C[C@@H](COCC2CC2)[C@H](c2ccncc2)C1.
What is the InChIKey of [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone?
The InChIKey is NKFQQOHWJOZWOC-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H22N4O2/c23-18(15-7-20-21-8-15)22-9-16(12-24-11-13-1-2-13)17(10-22)14-3-5-19-6-4-14/h3-8,13,16-17H,1-2,9-12H2,(H,20,21)/t16-,17-/m0/s1.
What are the key properties of [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone?
[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone has a molecular weight of 326.40 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 110202826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).