(2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol

C28H35FN4O3 — CID 93219521

IUPAC(2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol
SMILESCn1nc(-c2ccccc2)c(CN(CC2CC2)C[C@H](O)CN2CCOCC2)c1Oc1ccccc1F
InChIInChI=1S/C28H35FN4O3/c1-31-28(36-26-10-6-5-9-25(26)29)24(27(30-31)22-7-3-2-4-8-22)20-33(17-21-11-12-21)19-23(34)18-32-13-15-35-16-14-32/h2-10,21,23,34H,11-20H2,1H3/t23-/m1/s1
InChIKeyHXUSRGDULAETKW-HSZRJFAPSA-N
MW494.61 g/mol
LogP3.92
Rot. Bonds11

About (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol

(2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol (PubChem CID 93219521) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol
PubChem CID93219521
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name(2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol
SMILESCn1nc(-c2ccccc2)c(CN(CC2CC2)C[C@H](O)CN2CCOCC2)c1Oc1ccccc1F
InChIInChI=1S/C28H35FN4O3/c1-31-28(36-26-10-6-5-9-25(26)29)24(27(30-31)22-7-3-2-4-8-22)20-33(17-21-11-12-21)19-23(34)18-32-13-15-35-16-14-32/h2-10,21,23,34H,11-20H2,1H3/t23-/m1/s1
InChIKeyHXUSRGDULAETKW-HSZRJFAPSA-N
XLogP3.92
TPSA62.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 46026397
(2R)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93219503
1-butoxy-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 46028394
[(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate
CID 93219515
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 129420842
(2R)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]-3-morpholin-4-ylpropan-2-ol
CID 93224153
N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide
CID 46139741
(2S)-1-[cyclopropylmethyl-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93219837
2-chloro-N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide
CID 51069185
(2R)-1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(cyclopropylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93218560
1-[2-methoxyethyl-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 46026306
(2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93219444

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol?
The IUPAC name of (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol (CID 93219521) is (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol is Cn1nc(-c2ccccc2)c(CN(CC2CC2)C[C@H](O)CN2CCOCC2)c1Oc1ccccc1F.
What is the InChIKey of (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol?
The InChIKey is HXUSRGDULAETKW-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-31-28(36-26-10-6-5-9-25(26)29)24(27(30-31)22-7-3-2-4-8-22)20-33(17-21-11-12-21)19-23(34)18-32-13-15-35-16-14-32/h2-10,21,23,34H,11-20H2,1H3/t23-/m1/s1.
What are the key properties of (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol?
(2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 494.61 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 93219521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).