1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-propan-2-ylurea

C25H29ClN4O2 — CID 51069834

About 1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-propan-2-ylurea

1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-propan-2-ylurea (PubChem CID 51069834) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is 1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-propan-2-ylurea
• PubChem CID: 51069834
• Molecular Formula: C25H29ClN4O2
• Molecular Weight: 452.99 g/mol
• Exact Mass: 452.20
• IUPAC Name: 1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1
• InChI: InChI=1S/C25H29ClN4O2/c1-17(2)27-25(31)30(15-18-13-14-18)16-20-23(19-9-5-4-6-10-19)28-29(3)24(20)32-22-12-8-7-11-21(22)26/h4-12,17-18H,13-16H2,1-3H3,(H,27,31)
• InChIKey: MFTDXYQSVNQXFK-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.99
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-propan-2-ylurea?

The IUPAC name of 1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-propan-2-ylurea (CID 51069834) is 1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-propan-2-ylurea.

What is the SMILES notation for 1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-propan-2-ylurea?

The canonical SMILES for 1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-propan-2-ylurea is CC(C)NC(=O)N(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1Cl)CC1CC1.

What is the InChIKey of 1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-propan-2-ylurea?

The InChIKey is MFTDXYQSVNQXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-17(2)27-25(31)30(15-18-13-14-18)16-20-23(19-9-5-4-6-10-19)28-29(3)24(20)32-22-12-8-7-11-21(22)26/h4-12,17-18H,13-16H2,1-3H3,(H,27,31).

What are the key properties of 1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-propan-2-ylurea?

1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-propan-2-ylurea has a molecular weight of 452.99 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-propan-2-ylurea is sourced from PubChem (CID 51069834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).