(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol

C31H33F2N3O3 — CID 98439544

IUPAC(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESCc1nn(-c2ccccc2)c(Oc2ccc(F)cc2F)c1CN(CC1CC1)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C31H33F2N3O3/c1-22-28(19-35(17-23-12-13-23)18-27(37)21-38-20-24-8-4-2-5-9-24)31(36(34-22)26-10-6-3-7-11-26)39-30-15-14-25(32)16-29(30)33/h2-11,14-16,23,27,37H,12-13,17-21H2,1H3/t27-/m1/s1
InChIKeySTSPBKQRPXHSAT-HHHXNRCGSA-N
MW533.62 g/mol
LogP6.04
Rot. Bonds13

About (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol

(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 98439544) has the molecular formula C31H33F2N3O3 and a molecular weight of 533.62 g/mol. Its IUPAC name is (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
PubChem CID98439544
Molecular FormulaC31H33F2N3O3
Molecular Weight533.62 g/mol
Exact Mass533.25
IUPAC Name(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESCc1nn(-c2ccccc2)c(Oc2ccc(F)cc2F)c1CN(CC1CC1)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C31H33F2N3O3/c1-22-28(19-35(17-23-12-13-23)18-27(37)21-38-20-24-8-4-2-5-9-24)31(36(34-22)26-10-6-3-7-11-26)39-30-15-14-25(32)16-29(30)33/h2-11,14-16,23,27,37H,12-13,17-21H2,1H3/t27-/m1/s1
InChIKeySTSPBKQRPXHSAT-HHHXNRCGSA-N
XLogP6.04
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93218210
(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93218199
(2R)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93230505
(2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93222939
(2S)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-ethoxypropan-2-ol
CID 93218118
1-[cyclopropylmethyl-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46031946
(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 93218162
(2R)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93217940
1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46030296
(2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93220102
(2R)-1-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93218116
(2R)-1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93227548

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (CID 98439544) is (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is Cc1nn(-c2ccccc2)c(Oc2ccc(F)cc2F)c1CN(CC1CC1)C[C@@H](O)COCc1ccccc1.
What is the InChIKey of (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is STSPBKQRPXHSAT-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H33F2N3O3/c1-22-28(19-35(17-23-12-13-23)18-27(37)21-38-20-24-8-4-2-5-9-24)31(36(34-22)26-10-6-3-7-11-26)39-30-15-14-25(32)16-29(30)33/h2-11,14-16,23,27,37H,12-13,17-21H2,1H3/t27-/m1/s1.
What are the key properties of (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
(2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 533.62 g/mol, XLogP of 6.04, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[cyclopropylmethyl-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 98439544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).