1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[2-(1-methylpiperidin-4-yl)oxyphenyl]urea

C21H31N5O2 — CID 97443408

IUPAC1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[2-(1-methylpiperidin-4-yl)oxyphenyl]urea
SMILESCc1cc(C)n(C[C@@H](C)NC(=O)Nc2ccccc2OC2CCN(C)CC2)n1
InChIInChI=1S/C21H31N5O2/c1-15-13-17(3)26(24-15)14-16(2)22-21(27)23-19-7-5-6-8-20(19)28-18-9-11-25(4)12-10-18/h5-8,13,16,18H,9-12,14H2,1-4H3,(H2,22,23,27)/t16-/m1/s1
InChIKeyLFNFILHMSIDOBW-MRXNPFEDSA-N
MW385.51 g/mol
LogP3.18
Rot. Bonds6

About 1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[2-(1-methylpiperidin-4-yl)oxyphenyl]urea

1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[2-(1-methylpiperidin-4-yl)oxyphenyl]urea (PubChem CID 97443408) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[2-(1-methylpiperidin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[2-(1-methylpiperidin-4-yl)oxyphenyl]urea
PubChem CID97443408
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[2-(1-methylpiperidin-4-yl)oxyphenyl]urea
SMILESCc1cc(C)n(C[C@@H](C)NC(=O)Nc2ccccc2OC2CCN(C)CC2)n1
InChIInChI=1S/C21H31N5O2/c1-15-13-17(3)26(24-15)14-16(2)22-21(27)23-19-7-5-6-8-20(19)28-18-9-11-25(4)12-10-18/h5-8,13,16,18H,9-12,14H2,1-4H3,(H2,22,23,27)/t16-/m1/s1
InChIKeyLFNFILHMSIDOBW-MRXNPFEDSA-N
XLogP3.18
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[2-(1-methylpiperidin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[2-(1-methylpiperidin-4-yl)oxyphenyl]urea (CID 97443408) is 1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[2-(1-methylpiperidin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[2-(1-methylpiperidin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[2-(1-methylpiperidin-4-yl)oxyphenyl]urea is Cc1cc(C)n(C[C@@H](C)NC(=O)Nc2ccccc2OC2CCN(C)CC2)n1.
What is the InChIKey of 1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[2-(1-methylpiperidin-4-yl)oxyphenyl]urea?
The InChIKey is LFNFILHMSIDOBW-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-15-13-17(3)26(24-15)14-16(2)22-21(27)23-19-7-5-6-8-20(19)28-18-9-11-25(4)12-10-18/h5-8,13,16,18H,9-12,14H2,1-4H3,(H2,22,23,27)/t16-/m1/s1.
What are the key properties of 1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[2-(1-methylpiperidin-4-yl)oxyphenyl]urea?
1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[2-(1-methylpiperidin-4-yl)oxyphenyl]urea has a molecular weight of 385.51 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-[2-(1-methylpiperidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 97443408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).