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

C28H32FN3O3 — CID 93224571

IUPAC(2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1
InChIInChI=1S/C28H32FN3O3/c1-3-16-34-20-24(33)18-31(17-21-10-11-21)19-26-27(4-2)30-32(23-8-6-5-7-9-23)28(26)35-25-14-12-22(29)13-15-25/h1,5-9,12-15,21,24,33H,4,10-11,16-20H2,2H3/t24-/m0/s1
InChIKeyXKHGZIVDRYQHMJ-DEOSSOPVSA-N
MW477.58 g/mol
LogP4.59
Rot. Bonds13

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

(2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93224571) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is (2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93224571
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name(2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1
InChIInChI=1S/C28H32FN3O3/c1-3-16-34-20-24(33)18-31(17-21-10-11-21)19-26-27(4-2)30-32(23-8-6-5-7-9-23)28(26)35-25-14-12-22(29)13-15-25/h1,5-9,12-15,21,24,33H,4,10-11,16-20H2,2H3/t24-/m0/s1
InChIKeyXKHGZIVDRYQHMJ-DEOSSOPVSA-N
XLogP4.59
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.59
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

(2S)-1-[cyclopropylmethyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-ethoxypropan-2-ol
CID 93224397
(2R)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93220113
(2S)-1-[cyclopropylmethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93230365
1-[cyclopropylmethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46025987
(2R)-1-[benzyl-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93224321
1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46031946
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-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93217607
1-[cyclopropylmethyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 46025642
(2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93217838
(2S)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-(furan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93224493
1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46030296

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 93224571) is (2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@@H](O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CC1.
What is the InChIKey of (2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is XKHGZIVDRYQHMJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-3-16-34-20-24(33)18-31(17-21-10-11-21)19-26-27(4-2)30-32(23-8-6-5-7-9-23)28(26)35-25-14-12-22(29)13-15-25/h1,5-9,12-15,21,24,33H,4,10-11,16-20H2,2H3/t24-/m0/s1.
What are the key properties of (2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
(2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 477.58 g/mol, XLogP of 4.59, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93224571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).