(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol

C27H30ClN3O3 — CID 93217334

IUPAC(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1
InChIInChI=1S/C27H30ClN3O3/c1-3-14-33-19-24(32)17-30(16-21-12-13-21)18-26-20(2)29-31(23-9-7-8-22(28)15-23)27(26)34-25-10-5-4-6-11-25/h1,4-11,15,21,24,32H,12-14,16-19H2,2H3/t24-/m0/s1
InChIKeyAHKCZMVYUYQFOW-DEOSSOPVSA-N
MW480.01 g/mol
LogP4.85
Rot. Bonds12

About (2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol

(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93217334) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is (2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93217334
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC Name(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1
InChIInChI=1S/C27H30ClN3O3/c1-3-14-33-19-24(32)17-30(16-21-12-13-21)18-26-20(2)29-31(23-9-7-8-22(28)15-23)27(26)34-25-10-5-4-6-11-25/h1,4-11,15,21,24,32H,12-14,16-19H2,2H3/t24-/m0/s1
InChIKeyAHKCZMVYUYQFOW-DEOSSOPVSA-N
XLogP4.85
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.85
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
(2S)-1-butoxy-3-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]propan-2-ol
CID 93222897
1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]pentan-2-ol
CID 46025504
(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-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46031946
1-[cyclopropylmethyl-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46025987
(2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93220102
1-[cyclopropyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46026664
(2R)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93220109
(2S)-1-[cyclopropylmethyl-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93220108
(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-cyclopropylamino]-3-ethoxypropan-2-ol
CID 93217317
(2S)-1-[cyclopropylmethyl-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93224571

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol (CID 93217334) is (2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@@H](O)CN(Cc1c(C)nn(-c2cccc(Cl)c2)c1Oc1ccccc1)CC1CC1.
What is the InChIKey of (2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is AHKCZMVYUYQFOW-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-3-14-33-19-24(32)17-30(16-21-12-13-21)18-26-20(2)29-31(23-9-7-8-22(28)15-23)27(26)34-25-10-5-4-6-11-25/h1,4-11,15,21,24,32H,12-14,16-19H2,2H3/t24-/m0/s1.
What are the key properties of (2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol?
(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 480.01 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93217334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).