1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

C27H30FN3O3 — CID 46031946

IUPAC1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1
InChIInChI=1S/C27H30FN3O3/c1-3-14-33-19-24(32)17-30(16-21-12-13-21)18-26-20(2)29-31(23-9-5-4-6-10-23)27(26)34-25-11-7-8-22(28)15-25/h1,4-11,15,21,24,32H,12-14,16-19H2,2H3
InChIKeyLVMHDYFSCZWFBH-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.33
Rot. Bonds12

About 1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 46031946) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID46031946
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1
InChIInChI=1S/C27H30FN3O3/c1-3-14-33-19-24(32)17-30(16-21-12-13-21)18-26-20(2)29-31(23-9-5-4-6-10-23)27(26)34-25-11-7-8-22(28)15-25/h1,4-11,15,21,24,32H,12-14,16-19H2,2H3
InChIKeyLVMHDYFSCZWFBH-UHFFFAOYSA-N
XLogP4.33
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93220113
(2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93230632
(2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93230365
(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93217334
1-[cyclopropylmethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46025987
(2S)-1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 93230799
(2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93224571
1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46032025
1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46030293
(2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93220102
(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93218210
1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-methoxypropan-2-ol
CID 46031933

Frequently Asked Questions

What is the IUPAC name of 1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 46031946) is 1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC1CC1.
What is the InChIKey of 1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is LVMHDYFSCZWFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-3-14-33-19-24(32)17-30(16-21-12-13-21)18-26-20(2)29-31(23-9-5-4-6-10-23)27(26)34-25-11-7-8-22(28)15-25/h1,4-11,15,21,24,32H,12-14,16-19H2,2H3.
What are the key properties of 1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 463.55 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 46031946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).