[1-[(2R)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone

C20H25FN4O — CID 167886166

IUPAC[1-[(2R)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
SMILESCC[C@@H](C)n1ncc(C(=O)N2CCN(C)c3ccc(F)cc32)c1C1CC1
InChIInChI=1S/C20H25FN4O/c1-4-13(2)25-19(14-5-6-14)16(12-22-25)20(26)24-10-9-23(3)17-8-7-15(21)11-18(17)24/h7-8,11-14H,4-6,9-10H2,1-3H3/t13-/m1/s1
InChIKeyPQDUKSMKZVEPLG-CYBMUJFWSA-N
MW356.45 g/mol
LogP3.97
Rot. Bonds4

About [1-[(2R)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone

[1-[(2R)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone (PubChem CID 167886166) has the molecular formula C20H25FN4O and a molecular weight of 356.45 g/mol. Its IUPAC name is [1-[(2R)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(2R)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
PubChem CID167886166
Molecular FormulaC20H25FN4O
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name[1-[(2R)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
SMILESCC[C@@H](C)n1ncc(C(=O)N2CCN(C)c3ccc(F)cc32)c1C1CC1
InChIInChI=1S/C20H25FN4O/c1-4-13(2)25-19(14-5-6-14)16(12-22-25)20(26)24-10-9-23(3)17-8-7-15(21)11-18(17)24/h7-8,11-14H,4-6,9-10H2,1-3H3/t13-/m1/s1
InChIKeyPQDUKSMKZVEPLG-CYBMUJFWSA-N
XLogP3.97
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-[1-tert-butyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 16023765
N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,1-dimethyl-1H-pyrazole-5-carboxamide
CID 24820103
1-(cyclopropylmethyl)-8-[(2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-7-methyl-8H-pyrazolo[4,5-c]quinolin-4-one
CID 86767216
1-(cyclopropylmethyl)-7-methyl-8-[(3S)-3-methyl-4-(3,3,3-trifluoropropyl)piperazine-1-carbonyl]-8H-pyrazolo[4,5-c]quinolin-4-one
CID 86767232
US10227336, Example 15
CID 132055377
N-cyclopentyl-1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 16023239
Tert-butyl 4-[1-methyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrazol-5-YL]piperidine-1-carboxylate
CID 16024018
Tert-butyl 4-{4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-methyl-1H-pyrazol-5-YL}piperidine-1-carboxylate
CID 16024022
N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N,5-dimethyl-1-propylpyrazole-4-carboxamide
CID 24791697
Tert-butyl 4-[4-(4-cyclohexylpiperazine-1-carbonyl)-1-(4-fluorophenyl)-1H-pyrazol-5-YL]piperidine-1-carboxylate
CID 24791814
tert-butyl 4-[1-(3-fluorophenyl)-4-(piperidine-1-carbonyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 16023949
Tert-butyl 4-[1-(2,4-difluorophenyl)-4-(4-ethylpiperazine-1-carbonyl)-1H-pyrazol-5-YL]piperidine-1-carboxylate
CID 16024034

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
The IUPAC name of [1-[(2R)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone (CID 167886166) is [1-[(2R)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone.
What is the SMILES notation for [1-[(2R)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
The canonical SMILES for [1-[(2R)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone is CC[C@@H](C)n1ncc(C(=O)N2CCN(C)c3ccc(F)cc32)c1C1CC1.
What is the InChIKey of [1-[(2R)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
The InChIKey is PQDUKSMKZVEPLG-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H25FN4O/c1-4-13(2)25-19(14-5-6-14)16(12-22-25)20(26)24-10-9-23(3)17-8-7-15(21)11-18(17)24/h7-8,11-14H,4-6,9-10H2,1-3H3/t13-/m1/s1.
What are the key properties of [1-[(2R)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone?
[1-[(2R)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone has a molecular weight of 356.45 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone is sourced from PubChem (CID 167886166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).