1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea

C23H29N7O — CID 51116547

IUPAC1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea
SMILESCN1CCN(CCCNC(=O)Nc2cccnc2-n2cccn2)C(c2ccccc2)C1
InChIInChI=1S/C23H29N7O/c1-28-16-17-29(21(18-28)19-8-3-2-4-9-19)14-6-12-25-23(31)27-20-10-5-11-24-22(20)30-15-7-13-26-30/h2-5,7-11,13,15,21H,6,12,14,16-18H2,1H3,(H2,25,27,31)
InChIKeyDKYMURWGBMPBJE-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.77
Rot. Bonds7

About 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea

1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea (PubChem CID 51116547) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea
PubChem CID51116547
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea
SMILESCN1CCN(CCCNC(=O)Nc2cccnc2-n2cccn2)C(c2ccccc2)C1
InChIInChI=1S/C23H29N7O/c1-28-16-17-29(21(18-28)19-8-3-2-4-9-19)14-6-12-25-23(31)27-20-10-5-11-24-22(20)30-15-7-13-26-30/h2-5,7-11,13,15,21H,6,12,14,16-18H2,1H3,(H2,25,27,31)
InChIKeyDKYMURWGBMPBJE-UHFFFAOYSA-N
XLogP2.77
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-phenyl-N-(2-pyrazol-1-yl-3-pyridinyl)piperazine-1-carboxamide
CID 47041232
2-ethoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 55620653
1-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea
CID 47041234
2-methyl-1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904659
N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-3-phenylpropanamide
CID 37295921
N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 55939655
(2R)-N-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propyl]-2-phenylbutanamide
CID 124813932
N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]quinoline-4-carboxamide
CID 166205908
1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 78891165
N-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 99844784
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[3-[(2R)-4-methyl-2-phenylpiperazin-1-yl]propylamino]-2-oxoethyl]sulfanylpropanamide
CID 98690909
3-ethoxy-N-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-4-(pyridin-4-ylmethoxy)benzamide
CID 55620577

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea?
The IUPAC name of 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea (CID 51116547) is 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea.
What is the SMILES notation for 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea?
The canonical SMILES for 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea is CN1CCN(CCCNC(=O)Nc2cccnc2-n2cccn2)C(c2ccccc2)C1.
What is the InChIKey of 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea?
The InChIKey is DKYMURWGBMPBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-28-16-17-29(21(18-28)19-8-3-2-4-9-19)14-6-12-25-23(31)27-20-10-5-11-24-22(20)30-15-7-13-26-30/h2-5,7-11,13,15,21H,6,12,14,16-18H2,1H3,(H2,25,27,31).
What are the key properties of 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea?
1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea has a molecular weight of 419.53 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea is sourced from PubChem (CID 51116547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).