(4,5-diamino-1-methylpyrazol-3-yl)methanol;(4,5-diamino-1-propan-2-ylpyrazol-3-yl)methanol

C12H24N8O2 — CID 160501731

IUPAC(4,5-diamino-1-methylpyrazol-3-yl)methanol;(4,5-diamino-1-propan-2-ylpyrazol-3-yl)methanol
SMILESCC(C)n1nc(CO)c(N)c1N.Cn1nc(CO)c(N)c1N
InChIInChI=1S/C7H14N4O.C5H10N4O/c1-4(2)11-7(9)6(8)5(3-12)10-11;1-9-5(7)4(6)3(2-10)8-9/h4,12H,3,8-9H2,1-2H3;10H,2,6-7H2,1H3
InChIKeyQRWHNVALZLWSHV-UHFFFAOYSA-N
MW312.38 g/mol
LogP-0.80
Rot. Bonds3

About (4,5-diamino-1-methylpyrazol-3-yl)methanol;(4,5-diamino-1-propan-2-ylpyrazol-3-yl)methanol

(4,5-diamino-1-methylpyrazol-3-yl)methanol;(4,5-diamino-1-propan-2-ylpyrazol-3-yl)methanol (PubChem CID 160501731) has the molecular formula C12H24N8O2 and a molecular weight of 312.38 g/mol. Its IUPAC name is (4,5-diamino-1-methylpyrazol-3-yl)methanol;(4,5-diamino-1-propan-2-ylpyrazol-3-yl)methanol.

Molecular Properties

Compound Name(4,5-diamino-1-methylpyrazol-3-yl)methanol;(4,5-diamino-1-propan-2-ylpyrazol-3-yl)methanol
PubChem CID160501731
Molecular FormulaC12H24N8O2
Molecular Weight312.38 g/mol
Exact Mass312.20
IUPAC Name(4,5-diamino-1-methylpyrazol-3-yl)methanol;(4,5-diamino-1-propan-2-ylpyrazol-3-yl)methanol
SMILESCC(C)n1nc(CO)c(N)c1N.Cn1nc(CO)c(N)c1N
InChIInChI=1S/C7H14N4O.C5H10N4O/c1-4(2)11-7(9)6(8)5(3-12)10-11;1-9-5(7)4(6)3(2-10)8-9/h4,12H,3,8-9H2,1-2H3;10H,2,6-7H2,1H3
InChIKeyQRWHNVALZLWSHV-UHFFFAOYSA-N
XLogP-0.80
TPSA180.18 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.38
LogP ≤ 5-0.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (4,5-diamino-1-methylpyrazol-3-yl)methanol;(4,5-diamino-1-propan-2-ylpyrazol-3-yl)methanol?
The IUPAC name of (4,5-diamino-1-methylpyrazol-3-yl)methanol;(4,5-diamino-1-propan-2-ylpyrazol-3-yl)methanol (CID 160501731) is (4,5-diamino-1-methylpyrazol-3-yl)methanol;(4,5-diamino-1-propan-2-ylpyrazol-3-yl)methanol.
What is the SMILES notation for (4,5-diamino-1-methylpyrazol-3-yl)methanol;(4,5-diamino-1-propan-2-ylpyrazol-3-yl)methanol?
The canonical SMILES for (4,5-diamino-1-methylpyrazol-3-yl)methanol;(4,5-diamino-1-propan-2-ylpyrazol-3-yl)methanol is CC(C)n1nc(CO)c(N)c1N.Cn1nc(CO)c(N)c1N.
What is the InChIKey of (4,5-diamino-1-methylpyrazol-3-yl)methanol;(4,5-diamino-1-propan-2-ylpyrazol-3-yl)methanol?
The InChIKey is QRWHNVALZLWSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O.C5H10N4O/c1-4(2)11-7(9)6(8)5(3-12)10-11;1-9-5(7)4(6)3(2-10)8-9/h4,12H,3,8-9H2,1-2H3;10H,2,6-7H2,1H3.
What are the key properties of (4,5-diamino-1-methylpyrazol-3-yl)methanol;(4,5-diamino-1-propan-2-ylpyrazol-3-yl)methanol?
(4,5-diamino-1-methylpyrazol-3-yl)methanol;(4,5-diamino-1-propan-2-ylpyrazol-3-yl)methanol has a molecular weight of 312.38 g/mol, XLogP of -0.80, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-diamino-1-methylpyrazol-3-yl)methanol;(4,5-diamino-1-propan-2-ylpyrazol-3-yl)methanol is sourced from PubChem (CID 160501731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).