1-(3-tert-butyl-2,3-dihydro-1H-pyrazol-5-yl)-3-[4-chloro-3-(pyrazin-2-yloxymethyl)phenyl]urea

C19H23ClN6O2 — CID 142847997

IUPAC1-(3-tert-butyl-2,3-dihydro-1H-pyrazol-5-yl)-3-[4-chloro-3-(pyrazin-2-yloxymethyl)phenyl]urea
SMILESCC(C)(C)C1C=C(NC(=O)Nc2ccc(Cl)c(COc3cnccn3)c2)NN1
InChIInChI=1S/C19H23ClN6O2/c1-19(2,3)15-9-16(26-25-15)24-18(27)23-13-4-5-14(20)12(8-13)11-28-17-10-21-6-7-22-17/h4-10,15,25-26H,11H2,1-3H3,(H2,23,24,27)
InChIKeySMQRUSOTJTUHGV-UHFFFAOYSA-N
MW402.89 g/mol
LogP3.19
Rot. Bonds5

About 1-(3-tert-butyl-2,3-dihydro-1H-pyrazol-5-yl)-3-[4-chloro-3-(pyrazin-2-yloxymethyl)phenyl]urea

1-(3-tert-butyl-2,3-dihydro-1H-pyrazol-5-yl)-3-[4-chloro-3-(pyrazin-2-yloxymethyl)phenyl]urea (PubChem CID 142847997) has the molecular formula C19H23ClN6O2 and a molecular weight of 402.89 g/mol. Its IUPAC name is 1-(3-tert-butyl-2,3-dihydro-1H-pyrazol-5-yl)-3-[4-chloro-3-(pyrazin-2-yloxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-2,3-dihydro-1H-pyrazol-5-yl)-3-[4-chloro-3-(pyrazin-2-yloxymethyl)phenyl]urea
PubChem CID142847997
Molecular FormulaC19H23ClN6O2
Molecular Weight402.89 g/mol
Exact Mass402.16
IUPAC Name1-(3-tert-butyl-2,3-dihydro-1H-pyrazol-5-yl)-3-[4-chloro-3-(pyrazin-2-yloxymethyl)phenyl]urea
SMILESCC(C)(C)C1C=C(NC(=O)Nc2ccc(Cl)c(COc3cnccn3)c2)NN1
InChIInChI=1S/C19H23ClN6O2/c1-19(2,3)15-9-16(26-25-15)24-18(27)23-13-4-5-14(20)12(8-13)11-28-17-10-21-6-7-22-17/h4-10,15,25-26H,11H2,1-3H3,(H2,23,24,27)
InChIKeySMQRUSOTJTUHGV-UHFFFAOYSA-N
XLogP3.19
TPSA100.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-2,3-dihydro-1H-pyrazol-5-yl)-3-[4-chloro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-2,3-dihydro-1H-pyrazol-5-yl)-3-[4-chloro-3-(pyrazin-2-yloxymethyl)phenyl]urea (CID 142847997) is 1-(3-tert-butyl-2,3-dihydro-1H-pyrazol-5-yl)-3-[4-chloro-3-(pyrazin-2-yloxymethyl)phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-2,3-dihydro-1H-pyrazol-5-yl)-3-[4-chloro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-2,3-dihydro-1H-pyrazol-5-yl)-3-[4-chloro-3-(pyrazin-2-yloxymethyl)phenyl]urea is CC(C)(C)C1C=C(NC(=O)Nc2ccc(Cl)c(COc3cnccn3)c2)NN1.
What is the InChIKey of 1-(3-tert-butyl-2,3-dihydro-1H-pyrazol-5-yl)-3-[4-chloro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The InChIKey is SMQRUSOTJTUHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O2/c1-19(2,3)15-9-16(26-25-15)24-18(27)23-13-4-5-14(20)12(8-13)11-28-17-10-21-6-7-22-17/h4-10,15,25-26H,11H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-(3-tert-butyl-2,3-dihydro-1H-pyrazol-5-yl)-3-[4-chloro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
1-(3-tert-butyl-2,3-dihydro-1H-pyrazol-5-yl)-3-[4-chloro-3-(pyrazin-2-yloxymethyl)phenyl]urea has a molecular weight of 402.89 g/mol, XLogP of 3.19, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-2,3-dihydro-1H-pyrazol-5-yl)-3-[4-chloro-3-(pyrazin-2-yloxymethyl)phenyl]urea is sourced from PubChem (CID 142847997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).