1-(1H-pyrazol-4-ylmethyl)-3-[4-(1H-pyrazol-4-ylsulfonyl)phenyl]urea

C14H14N6O3S — CID 135223383

IUPAC1-(1H-pyrazol-4-ylmethyl)-3-[4-(1H-pyrazol-4-ylsulfonyl)phenyl]urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2cn[nH]c2)cc1
InChIInChI=1S/C14H14N6O3S/c21-14(15-5-10-6-16-17-7-10)20-11-1-3-12(4-2-11)24(22,23)13-8-18-19-9-13/h1-4,6-9H,5H2,(H,16,17)(H,18,19)(H2,15,20,21)
InChIKeyQVXRMNTZJFWBFM-UHFFFAOYSA-N
MW346.37 g/mol
LogP1.29
Rot. Bonds5

About 1-(1H-pyrazol-4-ylmethyl)-3-[4-(1H-pyrazol-4-ylsulfonyl)phenyl]urea

1-(1H-pyrazol-4-ylmethyl)-3-[4-(1H-pyrazol-4-ylsulfonyl)phenyl]urea (PubChem CID 135223383) has the molecular formula C14H14N6O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is 1-(1H-pyrazol-4-ylmethyl)-3-[4-(1H-pyrazol-4-ylsulfonyl)phenyl]urea.

Molecular Properties

Compound Name1-(1H-pyrazol-4-ylmethyl)-3-[4-(1H-pyrazol-4-ylsulfonyl)phenyl]urea
PubChem CID135223383
Molecular FormulaC14H14N6O3S
Molecular Weight346.37 g/mol
Exact Mass346.08
IUPAC Name1-(1H-pyrazol-4-ylmethyl)-3-[4-(1H-pyrazol-4-ylsulfonyl)phenyl]urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2cn[nH]c2)cc1
InChIInChI=1S/C14H14N6O3S/c21-14(15-5-10-6-16-17-7-10)20-11-1-3-12(4-2-11)24(22,23)13-8-18-19-9-13/h1-4,6-9H,5H2,(H,16,17)(H,18,19)(H2,15,20,21)
InChIKeyQVXRMNTZJFWBFM-UHFFFAOYSA-N
XLogP1.29
TPSA132.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-4-ylmethyl)-3-[4-(1H-pyrazol-4-ylsulfonyl)phenyl]urea?
The IUPAC name of 1-(1H-pyrazol-4-ylmethyl)-3-[4-(1H-pyrazol-4-ylsulfonyl)phenyl]urea (CID 135223383) is 1-(1H-pyrazol-4-ylmethyl)-3-[4-(1H-pyrazol-4-ylsulfonyl)phenyl]urea.
What is the SMILES notation for 1-(1H-pyrazol-4-ylmethyl)-3-[4-(1H-pyrazol-4-ylsulfonyl)phenyl]urea?
The canonical SMILES for 1-(1H-pyrazol-4-ylmethyl)-3-[4-(1H-pyrazol-4-ylsulfonyl)phenyl]urea is O=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2cn[nH]c2)cc1.
What is the InChIKey of 1-(1H-pyrazol-4-ylmethyl)-3-[4-(1H-pyrazol-4-ylsulfonyl)phenyl]urea?
The InChIKey is QVXRMNTZJFWBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3S/c21-14(15-5-10-6-16-17-7-10)20-11-1-3-12(4-2-11)24(22,23)13-8-18-19-9-13/h1-4,6-9H,5H2,(H,16,17)(H,18,19)(H2,15,20,21).
What are the key properties of 1-(1H-pyrazol-4-ylmethyl)-3-[4-(1H-pyrazol-4-ylsulfonyl)phenyl]urea?
1-(1H-pyrazol-4-ylmethyl)-3-[4-(1H-pyrazol-4-ylsulfonyl)phenyl]urea has a molecular weight of 346.37 g/mol, XLogP of 1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-4-ylmethyl)-3-[4-(1H-pyrazol-4-ylsulfonyl)phenyl]urea is sourced from PubChem (CID 135223383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).