1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea

C21H22N4O2 — CID 68566291

IUPAC1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CN(C(=O)Nc2ccc(-c3cn[nH]c3)cc2)C2CC2)c1
InChIInChI=1S/C21H22N4O2/c1-27-20-4-2-3-15(11-20)14-25(19-9-10-19)21(26)24-18-7-5-16(6-8-18)17-12-22-23-13-17/h2-8,11-13,19H,9-10,14H2,1H3,(H,22,23)(H,24,26)
InChIKeyVHFZXRIRWFIOFR-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.28
Rot. Bonds6

About 1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea

1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68566291) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68566291
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(CN(C(=O)Nc2ccc(-c3cn[nH]c3)cc2)C2CC2)c1
InChIInChI=1S/C21H22N4O2/c1-27-20-4-2-3-15(11-20)14-25(19-9-10-19)21(26)24-18-7-5-16(6-8-18)17-12-22-23-13-17/h2-8,11-13,19H,9-10,14H2,1H3,(H,22,23)(H,24,26)
InChIKeyVHFZXRIRWFIOFR-UHFFFAOYSA-N
XLogP4.28
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 68566291) is 1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is COc1cccc(CN(C(=O)Nc2ccc(-c3cn[nH]c3)cc2)C2CC2)c1.
What is the InChIKey of 1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is VHFZXRIRWFIOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-27-20-4-2-3-15(11-20)14-25(19-9-10-19)21(26)24-18-7-5-16(6-8-18)17-12-22-23-13-17/h2-8,11-13,19H,9-10,14H2,1H3,(H,22,23)(H,24,26).
What are the key properties of 1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 362.43 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68566291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).