1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-(3-methylphenyl)urea

C21H22N4O — CID 70789144

IUPAC1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cc(CC3CC3)nn2-c2ccccc2)c1
InChIInChI=1S/C21H22N4O/c1-15-6-5-7-17(12-15)22-21(26)23-20-14-18(13-16-10-11-16)24-25(20)19-8-3-2-4-9-19/h2-9,12,14,16H,10-11,13H2,1H3,(H2,22,23,26)
InChIKeyAQQAHAYQAJHXGR-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.78
Rot. Bonds5

About 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-(3-methylphenyl)urea

1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-(3-methylphenyl)urea (PubChem CID 70789144) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-(3-methylphenyl)urea
PubChem CID70789144
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cc(CC3CC3)nn2-c2ccccc2)c1
InChIInChI=1S/C21H22N4O/c1-15-6-5-7-17(12-15)22-21(26)23-20-14-18(13-16-10-11-16)24-25(20)19-8-3-2-4-9-19/h2-9,12,14,16H,10-11,13H2,1H3,(H2,22,23,26)
InChIKeyAQQAHAYQAJHXGR-UHFFFAOYSA-N
XLogP4.78
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-(3-methylphenyl)urea (CID 70789144) is 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2cc(CC3CC3)nn2-c2ccccc2)c1.
What is the InChIKey of 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-(3-methylphenyl)urea?
The InChIKey is AQQAHAYQAJHXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-15-6-5-7-17(12-15)22-21(26)23-20-14-18(13-16-10-11-16)24-25(20)19-8-3-2-4-9-19/h2-9,12,14,16H,10-11,13H2,1H3,(H2,22,23,26).
What are the key properties of 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-(3-methylphenyl)urea?
1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-(3-methylphenyl)urea has a molecular weight of 346.43 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethyl)-1-phenylpyrazol-5-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 70789144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).