1-[3-(1-methylcyclohexyl)-1-phenylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea

C33H39N5O3 — CID 10231102

IUPAC1-[3-(1-methylcyclohexyl)-1-phenylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCC1(c2cc(NC(=O)Nc3ccc(OCCN4CCOCC4)c4ccccc34)n(-c3ccccc3)n2)CCCCC1
InChIInChI=1S/C33H39N5O3/c1-33(16-8-3-9-17-33)30-24-31(38(36-30)25-10-4-2-5-11-25)35-32(39)34-28-14-15-29(27-13-7-6-12-26(27)28)41-23-20-37-18-21-40-22-19-37/h2,4-7,10-15,24H,3,8-9,16-23H2,1H3,(H2,34,35,39)
InChIKeyFDNPZGWBZPSMAA-UHFFFAOYSA-N
MW553.71 g/mol
LogP6.60
Rot. Bonds8

About 1-[3-(1-methylcyclohexyl)-1-phenylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea

1-[3-(1-methylcyclohexyl)-1-phenylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (PubChem CID 10231102) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 1-[3-(1-methylcyclohexyl)-1-phenylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-(1-methylcyclohexyl)-1-phenylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
PubChem CID10231102
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC Name1-[3-(1-methylcyclohexyl)-1-phenylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea
SMILESCC1(c2cc(NC(=O)Nc3ccc(OCCN4CCOCC4)c4ccccc34)n(-c3ccccc3)n2)CCCCC1
InChIInChI=1S/C33H39N5O3/c1-33(16-8-3-9-17-33)30-24-31(38(36-30)25-10-4-2-5-11-25)35-32(39)34-28-14-15-29(27-13-7-6-12-26(27)28)41-23-20-37-18-21-40-22-19-37/h2,4-7,10-15,24H,3,8-9,16-23H2,1H3,(H2,34,35,39)
InChIKeyFDNPZGWBZPSMAA-UHFFFAOYSA-N
XLogP6.60
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylcyclohexyl)-1-phenylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The IUPAC name of 1-[3-(1-methylcyclohexyl)-1-phenylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea (CID 10231102) is 1-[3-(1-methylcyclohexyl)-1-phenylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-(1-methylcyclohexyl)-1-phenylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The canonical SMILES for 1-[3-(1-methylcyclohexyl)-1-phenylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is CC1(c2cc(NC(=O)Nc3ccc(OCCN4CCOCC4)c4ccccc34)n(-c3ccccc3)n2)CCCCC1.
What is the InChIKey of 1-[3-(1-methylcyclohexyl)-1-phenylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
The InChIKey is FDNPZGWBZPSMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-33(16-8-3-9-17-33)30-24-31(38(36-30)25-10-4-2-5-11-25)35-32(39)34-28-14-15-29(27-13-7-6-12-26(27)28)41-23-20-37-18-21-40-22-19-37/h2,4-7,10-15,24H,3,8-9,16-23H2,1H3,(H2,34,35,39).
What are the key properties of 1-[3-(1-methylcyclohexyl)-1-phenylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea?
1-[3-(1-methylcyclohexyl)-1-phenylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea has a molecular weight of 553.71 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylcyclohexyl)-1-phenylpyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea is sourced from PubChem (CID 10231102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).