1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol

C25H30FN3O2 — CID 42843080

IUPAC1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(CC(O)CC)C1CC1
InChIInChI=1S/C25H30FN3O2/c1-3-20(30)16-28(18-14-15-18)17-21-23(4-2)27-29(19-10-6-5-7-11-19)25(21)31-24-13-9-8-12-22(24)26/h5-13,18,20,30H,3-4,14-17H2,1-2H3
InChIKeyZSBSGJMVTAHDLK-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.10
Rot. Bonds10

About 1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol

1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol (PubChem CID 42843080) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol.

Molecular Properties

Compound Name1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
PubChem CID42843080
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
SMILESCCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(CC(O)CC)C1CC1
InChIInChI=1S/C25H30FN3O2/c1-3-20(30)16-28(18-14-15-18)17-21-23(4-2)27-29(19-10-6-5-7-11-19)25(21)31-24-13-9-8-12-22(24)26/h5-13,18,20,30H,3-4,14-17H2,1-2H3
InChIKeyZSBSGJMVTAHDLK-UHFFFAOYSA-N
XLogP5.10
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93217781
(2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 93217648
(2R)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93230447
(2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93217651
(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol
CID 93217784
1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46031754
(2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93230441
2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51068869
(2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol
CID 93217844
(2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93219877
(2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93224465
1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 46029393

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol?
The IUPAC name of 1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol (CID 42843080) is 1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol.
What is the SMILES notation for 1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol?
The canonical SMILES for 1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol is CCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(CC(O)CC)C1CC1.
What is the InChIKey of 1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol?
The InChIKey is ZSBSGJMVTAHDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-3-20(30)16-28(18-14-15-18)17-21-23(4-2)27-29(19-10-6-5-7-11-19)25(21)31-24-13-9-8-12-22(24)26/h5-13,18,20,30H,3-4,14-17H2,1-2H3.
What are the key properties of 1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol?
1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol has a molecular weight of 423.53 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol is sourced from PubChem (CID 42843080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).