1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid

C24H25F3N4O4 — CID 117077800

IUPAC1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CN(CC2CC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O2.C2HF3O2/c1-28-21-4-2-3-17(11-21)15-26(14-16-5-6-16)22(27)25-20-9-7-18(8-10-20)19-12-23-24-13-19;3-2(4,5)1(6)7/h2-4,7-13,16H,5-6,14-15H2,1H3,(H,23,24)(H,25,27);(H,6,7)
InChIKeyCTZHIMSJKGZGEH-UHFFFAOYSA-N
MW490.48 g/mol
LogP5.16
Rot. Bonds7

About 1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 117077800) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID117077800
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(CN(CC2CC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O2.C2HF3O2/c1-28-21-4-2-3-17(11-21)15-26(14-16-5-6-16)22(27)25-20-9-7-18(8-10-20)19-12-23-24-13-19;3-2(4,5)1(6)7/h2-4,7-13,16H,5-6,14-15H2,1H3,(H,23,24)(H,25,27);(H,6,7)
InChIKeyCTZHIMSJKGZGEH-UHFFFAOYSA-N
XLogP5.16
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 117077800) is 1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is COc1cccc(CN(CC2CC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is CTZHIMSJKGZGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C2HF3O2/c1-28-21-4-2-3-17(11-21)15-26(14-16-5-6-16)22(27)25-20-9-7-18(8-10-20)19-12-23-24-13-19;3-2(4,5)1(6)7/h2-4,7-13,16H,5-6,14-15H2,1H3,(H,23,24)(H,25,27);(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 490.48 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).