(2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

C28H32FN3O3 — CID 93219877

IUPAC(2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1
InChIInChI=1S/C28H32FN3O3/c1-4-16-34-19-23(33)17-31(21-14-15-21)18-24-27(20(2)3)30-32(22-10-6-5-7-11-22)28(24)35-26-13-9-8-12-25(26)29/h1,5-13,20-21,23,33H,14-19H2,2-3H3/t23-/m0/s1
InChIKeyUKVZRBIPLOUILM-QHCPKHFHSA-N
MW477.58 g/mol
LogP4.90
Rot. Bonds12

About (2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

(2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93219877) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is (2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93219877
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name(2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1
InChIInChI=1S/C28H32FN3O3/c1-4-16-34-19-23(33)17-31(21-14-15-21)18-24-27(20(2)3)30-32(22-10-6-5-7-11-22)28(24)35-26-13-9-8-12-25(26)29/h1,5-13,20-21,23,33H,14-19H2,2-3H3/t23-/m0/s1
InChIKeyUKVZRBIPLOUILM-QHCPKHFHSA-N
XLogP4.90
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.90
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-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93219908
1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46026572
(2R)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93230447
(2R)-1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93217781
1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46031754
1-[cyclopropyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46026664
1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 42843080
(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
(2S)-1-[cyclopropyl-[[5-(3-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93219897
1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea
CID 71958647
1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 24713693
(2R)-1-[cyclopropyl-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93230841

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 93219877) is (2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@@H](O)CN(Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1.
What is the InChIKey of (2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is UKVZRBIPLOUILM-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-4-16-34-19-23(33)17-31(21-14-15-21)18-24-27(20(2)3)30-32(22-10-6-5-7-11-22)28(24)35-26-13-9-8-12-25(26)29/h1,5-13,20-21,23,33H,14-19H2,2-3H3/t23-/m0/s1.
What are the key properties of (2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
(2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 477.58 g/mol, XLogP of 4.90, 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-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93219877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).