1-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3-[[1-(phenoxymethyl)cyclopropyl]methyl]urea

C21H28N4O2 — CID 118787300

IUPAC1-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3-[[1-(phenoxymethyl)cyclopropyl]methyl]urea
SMILESCc1cc(NC(=O)NCC2(COc3ccccc3)CC2)n(C(C)C2CC2)n1
InChIInChI=1S/C21H28N4O2/c1-15-12-19(25(24-15)16(2)17-8-9-17)23-20(26)22-13-21(10-11-21)14-27-18-6-4-3-5-7-18/h3-7,12,16-17H,8-11,13-14H2,1-2H3,(H2,22,23,26)
InChIKeyQQGNVLQVCZRITQ-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.14
Rot. Bonds8

About 1-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3-[[1-(phenoxymethyl)cyclopropyl]methyl]urea

1-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3-[[1-(phenoxymethyl)cyclopropyl]methyl]urea (PubChem CID 118787300) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3-[[1-(phenoxymethyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3-[[1-(phenoxymethyl)cyclopropyl]methyl]urea
PubChem CID118787300
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3-[[1-(phenoxymethyl)cyclopropyl]methyl]urea
SMILESCc1cc(NC(=O)NCC2(COc3ccccc3)CC2)n(C(C)C2CC2)n1
InChIInChI=1S/C21H28N4O2/c1-15-12-19(25(24-15)16(2)17-8-9-17)23-20(26)22-13-21(10-11-21)14-27-18-6-4-3-5-7-18/h3-7,12,16-17H,8-11,13-14H2,1-2H3,(H2,22,23,26)
InChIKeyQQGNVLQVCZRITQ-UHFFFAOYSA-N
XLogP4.14
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3-[[1-(phenoxymethyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3-[[1-(phenoxymethyl)cyclopropyl]methyl]urea (CID 118787300) is 1-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3-[[1-(phenoxymethyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3-[[1-(phenoxymethyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3-[[1-(phenoxymethyl)cyclopropyl]methyl]urea is Cc1cc(NC(=O)NCC2(COc3ccccc3)CC2)n(C(C)C2CC2)n1.
What is the InChIKey of 1-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3-[[1-(phenoxymethyl)cyclopropyl]methyl]urea?
The InChIKey is QQGNVLQVCZRITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15-12-19(25(24-15)16(2)17-8-9-17)23-20(26)22-13-21(10-11-21)14-27-18-6-4-3-5-7-18/h3-7,12,16-17H,8-11,13-14H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3-[[1-(phenoxymethyl)cyclopropyl]methyl]urea?
1-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3-[[1-(phenoxymethyl)cyclopropyl]methyl]urea has a molecular weight of 368.48 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-cyclopropylethyl)-5-methylpyrazol-3-yl]-3-[[1-(phenoxymethyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 118787300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).