[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone

C23H32N4O3 — CID 74819977

IUPAC[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone
SMILESCC1CCCN1CCCOc1ccc(-n2cc(C(=O)N3CCCOCC3)cn2)cc1
InChIInChI=1S/C23H32N4O3/c1-19-5-2-10-25(19)11-4-15-30-22-8-6-21(7-9-22)27-18-20(17-24-27)23(28)26-12-3-14-29-16-13-26/h6-9,17-19H,2-5,10-16H2,1H3
InChIKeyNKTQIIIJPHVFEB-UHFFFAOYSA-N
MW412.53 g/mol
LogP2.99
Rot. Bonds7

About [1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone

[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 74819977) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is [1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone
PubChem CID74819977
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone
SMILESCC1CCCN1CCCOc1ccc(-n2cc(C(=O)N3CCCOCC3)cn2)cc1
InChIInChI=1S/C23H32N4O3/c1-19-5-2-10-25(19)11-4-15-30-22-8-6-21(7-9-22)27-18-20(17-24-27)23(28)26-12-3-14-29-16-13-26/h6-9,17-19H,2-5,10-16H2,1H3
InChIKeyNKTQIIIJPHVFEB-UHFFFAOYSA-N
XLogP2.99
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-morpholin-4-ylmethanone;dihydrate
CID 142763044
[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]-piperidin-1-ylmethanone
CID 58186900
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxylic acid;hydrochloride
CID 66933342
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-4-carboxamide
CID 59541712
[1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 71622302
[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazol-5-yl]-morpholin-4-ylmethanone
CID 11858136
N-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-amine
CID 143805675
1-[1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-4-yl]pyrrolidin-2-one
CID 59541716
N-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]pyridine-3-carboxamide
CID 59541709
1-[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]piperidin-2-one
CID 59541730
[2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-5-yl]-morpholin-4-ylmethanone
CID 59143744
N-cyclohexyloxy-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-2-morpholin-4-ylethanimine
CID 123212880

Frequently Asked Questions

What is the IUPAC name of [1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone (CID 74819977) is [1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone is CC1CCCN1CCCOc1ccc(-n2cc(C(=O)N3CCCOCC3)cn2)cc1.
What is the InChIKey of [1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is NKTQIIIJPHVFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-19-5-2-10-25(19)11-4-15-30-22-8-6-21(7-9-22)27-18-20(17-24-27)23(28)26-12-3-14-29-16-13-26/h6-9,17-19H,2-5,10-16H2,1H3.
What are the key properties of [1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone?
[1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 412.53 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 74819977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).