1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea

C20H30N6O — CID 59420865

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C20H30N6O/c1-20(2,3)17-13-18(25(4)24-17)23-19(27)22-16-7-5-15(6-8-16)14-26-11-9-21-10-12-26/h5-8,13,21H,9-12,14H2,1-4H3,(H2,22,23,27)
InChIKeyNWCQKTYVWBWUPQ-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.77
Rot. Bonds4

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea (PubChem CID 59420865) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea
PubChem CID59420865
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C20H30N6O/c1-20(2,3)17-13-18(25(4)24-17)23-19(27)22-16-7-5-15(6-8-16)14-26-11-9-21-10-12-26/h5-8,13,21H,9-12,14H2,1-4H3,(H2,22,23,27)
InChIKeyNWCQKTYVWBWUPQ-UHFFFAOYSA-N
XLogP2.77
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea (CID 59420865) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea is Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea?
The InChIKey is NWCQKTYVWBWUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-20(2,3)17-13-18(25(4)24-17)23-19(27)22-16-7-5-15(6-8-16)14-26-11-9-21-10-12-26/h5-8,13,21H,9-12,14H2,1-4H3,(H2,22,23,27).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea has a molecular weight of 370.50 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea is sourced from PubChem (CID 59420865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).