[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone

C20H26N4O2 — CID 110202798

IUPAC[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
SMILESCCn1nccc1C(=O)N1C[C@@H](COCC2CC2)[C@H](c2ccncc2)C1
InChIInChI=1S/C20H26N4O2/c1-2-24-19(7-10-22-24)20(25)23-11-17(14-26-13-15-3-4-15)18(12-23)16-5-8-21-9-6-16/h5-10,15,17-18H,2-4,11-14H2,1H3/t17-,18-/m0/s1
InChIKeyVRGPLZKRCQZWBC-ROUUACIJSA-N
MW354.45 g/mol
LogP2.58
Rot. Bonds7

About [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone

[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone (PubChem CID 110202798) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
PubChem CID110202798
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
SMILESCCn1nccc1C(=O)N1C[C@@H](COCC2CC2)[C@H](c2ccncc2)C1
InChIInChI=1S/C20H26N4O2/c1-2-24-19(7-10-22-24)20(25)23-11-17(14-26-13-15-3-4-15)18(12-23)16-5-8-21-9-6-16/h5-10,15,17-18H,2-4,11-14H2,1H3/t17-,18-/m0/s1
InChIKeyVRGPLZKRCQZWBC-ROUUACIJSA-N
XLogP2.58
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
CID 56789515
2,5-dimethyl-N-[2-methyl-6-[[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-3-oxopyridazin-4-yl]pyrazole-3-carboxamide
CID 86270861
{4-[cyclopropyl(4-fluorobenzyl)amino]-1-oxa-9-azaspiro[5.5]undec-9-yl}(1-ethyl-1H-pyrazol-5-yl)methanone
CID 91919141
3-cyclopropyl-1-methyl-N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxo-3-pyridinyl)-3-pyridinyl]pyrazole-5-carboxamide
CID 117609748
US9670210, Example 42 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302743
US10022354, Example 184
CID 121279625
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyridine-2-carboxamide
CID 35520710
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyridine-4-carboxamide
CID 35520715
(1-Ethylpyrazol-3-yl)-(2-pyridin-4-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)methanone
CID 53165144
(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53554675
[4-[(1-Methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 53566308
2-Methyl-6-[2-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]pyridine-3-carbonitrile
CID 53610356

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone?
The IUPAC name of [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone (CID 110202798) is [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone?
The canonical SMILES for [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone is CCn1nccc1C(=O)N1C[C@@H](COCC2CC2)[C@H](c2ccncc2)C1.
What is the InChIKey of [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone?
The InChIKey is VRGPLZKRCQZWBC-ROUUACIJSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-2-24-19(7-10-22-24)20(25)23-11-17(14-26-13-15-3-4-15)18(12-23)16-5-8-21-9-6-16/h5-10,15,17-18H,2-4,11-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone?
[(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone has a molecular weight of 354.45 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(cyclopropylmethoxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 110202798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).