1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol

C26H30ClN3O3 — CID 46025502

IUPAC1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)C1CC1
InChIInChI=1S/C26H30ClN3O3/c1-3-14-32-18-23(31)16-29(21-12-13-21)17-25-19(2)28-30(22-9-7-8-20(27)15-22)26(25)33-24-10-5-4-6-11-24/h3-11,15,21,23,31H,1,12-14,16-18H2,2H3
InChIKeyULEIPPZFRFNQOW-UHFFFAOYSA-N
MW468.00 g/mol
LogP5.15
Rot. Bonds12

About 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol

1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol (PubChem CID 46025502) has the molecular formula C26H30ClN3O3 and a molecular weight of 468.00 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol
PubChem CID46025502
Molecular FormulaC26H30ClN3O3
Molecular Weight468.00 g/mol
Exact Mass467.20
IUPAC Name1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOCC(O)CN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)C1CC1
InChIInChI=1S/C26H30ClN3O3/c1-3-14-32-18-23(31)16-29(21-12-13-21)17-25-19(2)28-30(22-9-7-8-20(27)15-22)26(25)33-24-10-5-4-6-11-24/h3-11,15,21,23,31H,1,12-14,16-18H2,2H3
InChIKeyULEIPPZFRFNQOW-UHFFFAOYSA-N
XLogP5.15
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.00
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol
CID 93217317
1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46025847
1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 42843018
(2S)-1-[cyclopropyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
CID 93220061
(2S)-1-[cyclopropyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93217427
(2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93231080
(2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol
CID 93218004
1-[cyclopropyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46026664
(2R)-1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 93218041
(2R)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 93230729
(2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol
CID 93222897
(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93217334

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol (CID 46025502) is 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol is C=CCOCC(O)CN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)C1CC1.
What is the InChIKey of 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is ULEIPPZFRFNQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3/c1-3-14-32-18-23(31)16-29(21-12-13-21)17-25-19(2)28-30(22-9-7-8-20(27)15-22)26(25)33-24-10-5-4-6-11-24/h3-11,15,21,23,31H,1,12-14,16-18H2,2H3.
What are the key properties of 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol?
1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 468.00 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 46025502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).