1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea

C26H31FN4O2 — CID 71958647

IUPAC1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1
InChIInChI=1S/C26H31FN4O2/c1-17(2)24-21(16-30(19-14-15-19)26(32)28-18(3)4)25(33-23-13-9-8-12-22(23)27)31(29-24)20-10-6-5-7-11-20/h5-13,17-19H,14-16H2,1-4H3,(H,28,32)
InChIKeyCRAPATQHBUKJDD-UHFFFAOYSA-N
MW450.56 g/mol
LogP6.01
Rot. Bonds8

About 1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea

1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea (PubChem CID 71958647) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea
PubChem CID71958647
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1
InChIInChI=1S/C26H31FN4O2/c1-17(2)24-21(16-30(19-14-15-19)26(32)28-18(3)4)25(33-23-13-9-8-12-22(23)27)31(29-24)20-10-6-5-7-11-20/h5-13,17-19H,14-16H2,1-4H3,(H,28,32)
InChIKeyCRAPATQHBUKJDD-UHFFFAOYSA-N
XLogP6.01
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136225
1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
CID 71958630
N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-2-methoxy-N-(oxolan-2-ylmethyl)acetamide
CID 51069250
4-chloro-N-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98406122
(2S)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93219877
2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51068869
(2S)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]amino]hex-5-en-2-ol
CID 93219888
N-cyclopropyl-2-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069012
(2R)-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hexan-2-ol
CID 93222881
1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 42843080
1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46026572
1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46031754

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea (CID 71958647) is 1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)N(Cc1c(C(C)C)nn(-c2ccccc2)c1Oc1ccccc1F)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea?
The InChIKey is CRAPATQHBUKJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-17(2)24-21(16-30(19-14-15-19)26(32)28-18(3)4)25(33-23-13-9-8-12-22(23)27)31(29-24)20-10-6-5-7-11-20/h5-13,17-19H,14-16H2,1-4H3,(H,28,32).
What are the key properties of 1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea?
1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea has a molecular weight of 450.56 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 71958647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).