(2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol

C26H29F2N3O3 — CID 93231080

IUPAC(2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C1CC1
InChIInChI=1S/C26H29F2N3O3/c1-3-14-33-17-23(32)15-30(21-10-11-21)16-25-18(2)29-31(22-8-4-19(27)5-9-22)26(25)34-24-12-6-20(28)7-13-24/h3-9,12-13,21,23,32H,1,10-11,14-17H2,2H3/t23-/m0/s1
InChIKeyVUTVOUWRASTOIE-QHCPKHFHSA-N
MW469.53 g/mol
LogP4.78
Rot. Bonds12

About (2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol

(2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93231080) has the molecular formula C26H29F2N3O3 and a molecular weight of 469.53 g/mol. Its IUPAC name is (2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
PubChem CID93231080
Molecular FormulaC26H29F2N3O3
Molecular Weight469.53 g/mol
Exact Mass469.22
IUPAC Name(2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C1CC1
InChIInChI=1S/C26H29F2N3O3/c1-3-14-33-17-23(32)15-30(21-10-11-21)16-25-18(2)29-31(22-8-4-19(27)5-9-22)26(25)34-24-12-6-20(28)7-13-24/h3-9,12-13,21,23,32H,1,10-11,14-17H2,2H3/t23-/m0/s1
InChIKeyVUTVOUWRASTOIE-QHCPKHFHSA-N
XLogP4.78
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.78
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

1-[cyclopropyl-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46025847
(2S)-1-[cyclopropyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93217427
(2R)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93231068
1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-prop-2-enoxypropan-2-ol
CID 46025502
(2S)-1-[cyclopropyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
CID 93220061
(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93227529
(2S)-1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol
CID 93218004
(2S)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93230994
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-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 93230729
(2R)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93230447
(2R)-1-[[5-(3-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93230979

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol (CID 93231080) is (2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@@H](O)CN(Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C1CC1.
What is the InChIKey of (2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is VUTVOUWRASTOIE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29F2N3O3/c1-3-14-33-17-23(32)15-30(21-10-11-21)16-25-18(2)29-31(22-8-4-19(27)5-9-22)26(25)34-24-12-6-20(28)7-13-24/h3-9,12-13,21,23,32H,1,10-11,14-17H2,2H3/t23-/m0/s1.
What are the key properties of (2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
(2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 469.53 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93231080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).