1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea

C12H18N6O — CID 129359337

IUPAC1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea
SMILESCC[C@@H](C)n1ncc(NC(=O)Nc2ccn[nH]2)c1C
InChIInChI=1S/C12H18N6O/c1-4-8(2)18-9(3)10(7-14-18)15-12(19)16-11-5-6-13-17-11/h5-8H,4H2,1-3H3,(H3,13,15,16,17,19)/t8-/m1/s1
InChIKeyYGCCSIAMDVUCGD-MRVPVSSYSA-N
MW262.32 g/mol
LogP2.53
Rot. Bonds4

About 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea

1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea (PubChem CID 129359337) has the molecular formula C12H18N6O and a molecular weight of 262.32 g/mol. Its IUPAC name is 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea
PubChem CID129359337
Molecular FormulaC12H18N6O
Molecular Weight262.32 g/mol
Exact Mass262.15
IUPAC Name1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea
SMILESCC[C@@H](C)n1ncc(NC(=O)Nc2ccn[nH]2)c1C
InChIInChI=1S/C12H18N6O/c1-4-8(2)18-9(3)10(7-14-18)15-12(19)16-11-5-6-13-17-11/h5-8H,4H2,1-3H3,(H3,13,15,16,17,19)/t8-/m1/s1
InChIKeyYGCCSIAMDVUCGD-MRVPVSSYSA-N
XLogP2.53
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea?
The IUPAC name of 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea (CID 129359337) is 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea.
What is the SMILES notation for 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea?
The canonical SMILES for 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea is CC[C@@H](C)n1ncc(NC(=O)Nc2ccn[nH]2)c1C.
What is the InChIKey of 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea?
The InChIKey is YGCCSIAMDVUCGD-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18N6O/c1-4-8(2)18-9(3)10(7-14-18)15-12(19)16-11-5-6-13-17-11/h5-8H,4H2,1-3H3,(H3,13,15,16,17,19)/t8-/m1/s1.
What are the key properties of 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea?
1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea has a molecular weight of 262.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(1H-pyrazol-5-yl)urea is sourced from PubChem (CID 129359337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).