1-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea

C23H25F2N5O — CID 42194083

IUPAC1-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C23H25F2N5O/c1-16-4-2-3-5-21(16)27-23(31)28-22-6-9-26-30(22)20-7-10-29(11-8-20)15-17-12-18(24)14-19(25)13-17/h2-6,9,12-14,20H,7-8,10-11,15H2,1H3,(H2,27,28,31)
InChIKeyIJARSRDYVXDVGD-UHFFFAOYSA-N
MW425.48 g/mol
LogP4.95
Rot. Bonds5

About 1-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea

1-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea (PubChem CID 42194083) has the molecular formula C23H25F2N5O and a molecular weight of 425.48 g/mol. Its IUPAC name is 1-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea
PubChem CID42194083
Molecular FormulaC23H25F2N5O
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name1-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C23H25F2N5O/c1-16-4-2-3-5-21(16)27-23(31)28-22-6-9-26-30(22)20-7-10-29(11-8-20)15-17-12-18(24)14-19(25)13-17/h2-6,9,12-14,20H,7-8,10-11,15H2,1H3,(H2,27,28,31)
InChIKeyIJARSRDYVXDVGD-UHFFFAOYSA-N
XLogP4.95
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 9361722
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CID 118560409
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CID 71695585
CID 71695585
CID 2815489
CID 2815489
CID 4264966
CID 4264966
CID 2810118
CID 2810118
CID 2810694
CID 2810694
CID 11373714
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CID 48750778
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CID 118560158
CID 118560158

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea (CID 42194083) is 1-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2cc(F)cc(F)c2)CC1.
What is the InChIKey of 1-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea?
The InChIKey is IJARSRDYVXDVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O/c1-16-4-2-3-5-21(16)27-23(31)28-22-6-9-26-30(22)20-7-10-29(11-8-20)15-17-12-18(24)14-19(25)13-17/h2-6,9,12-14,20H,7-8,10-11,15H2,1H3,(H2,27,28,31).
What are the key properties of 1-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea?
1-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea has a molecular weight of 425.48 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 42194083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).