1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea

C20H36N6O — CID 122562908

IUPAC1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea
SMILESCN1CCN(CC2(CNC(=O)N(C)Cc3cc(C(C)(C)C)n[nH]3)CC2)CC1
InChIInChI=1S/C20H36N6O/c1-19(2,3)17-12-16(22-23-17)13-25(5)18(27)21-14-20(6-7-20)15-26-10-8-24(4)9-11-26/h12H,6-11,13-15H2,1-5H3,(H,21,27)(H,22,23)
InChIKeyRIDKFAIHNNHCRN-UHFFFAOYSA-N
MW376.55 g/mol
LogP1.88
Rot. Bonds6

About 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea

1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea (PubChem CID 122562908) has the molecular formula C20H36N6O and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea
PubChem CID122562908
Molecular FormulaC20H36N6O
Molecular Weight376.55 g/mol
Exact Mass376.30
IUPAC Name1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea
SMILESCN1CCN(CC2(CNC(=O)N(C)Cc3cc(C(C)(C)C)n[nH]3)CC2)CC1
InChIInChI=1S/C20H36N6O/c1-19(2,3)17-12-16(22-23-17)13-25(5)18(27)21-14-20(6-7-20)15-26-10-8-24(4)9-11-26/h12H,6-11,13-15H2,1-5H3,(H,21,27)(H,22,23)
InChIKeyRIDKFAIHNNHCRN-UHFFFAOYSA-N
XLogP1.88
TPSA67.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea?
The IUPAC name of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea (CID 122562908) is 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea.
What is the SMILES notation for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea?
The canonical SMILES for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea is CN1CCN(CC2(CNC(=O)N(C)Cc3cc(C(C)(C)C)n[nH]3)CC2)CC1.
What is the InChIKey of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea?
The InChIKey is RIDKFAIHNNHCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O/c1-19(2,3)17-12-16(22-23-17)13-25(5)18(27)21-14-20(6-7-20)15-26-10-8-24(4)9-11-26/h12H,6-11,13-15H2,1-5H3,(H,21,27)(H,22,23).
What are the key properties of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea?
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea has a molecular weight of 376.55 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]methyl]urea is sourced from PubChem (CID 122562908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).