1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-morpholin-4-ylethyl)urea

C21H31N5O2 — CID 71305043

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C21H31N5O2/c1-16-5-7-17(8-6-16)26-19(15-18(24-26)21(2,3)4)23-20(27)22-9-10-25-11-13-28-14-12-25/h5-8,15H,9-14H2,1-4H3,(H2,22,23,27)
InChIKeyWTTXDKWUUKCBRY-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.93
Rot. Bonds5

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-morpholin-4-ylethyl)urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 71305043) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID71305043
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C21H31N5O2/c1-16-5-7-17(8-6-16)26-19(15-18(24-26)21(2,3)4)23-20(27)22-9-10-25-11-13-28-14-12-25/h5-8,15H,9-14H2,1-4H3,(H2,22,23,27)
InChIKeyWTTXDKWUUKCBRY-UHFFFAOYSA-N
XLogP2.93
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-morpholin-4-ylethyl)urea (CID 71305043) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-morpholin-4-ylethyl)urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCCN2CCOCC2)cc1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is WTTXDKWUUKCBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-16-5-7-17(8-6-16)26-19(15-18(24-26)21(2,3)4)23-20(27)22-9-10-25-11-13-28-14-12-25/h5-8,15H,9-14H2,1-4H3,(H2,22,23,27).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-morpholin-4-ylethyl)urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 385.51 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 71305043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).