(3S,4R)-1-(1H-pyrazol-5-yl)pyrrolidine-3,4-diamine

C7H13N5 — CID 90426493

IUPAC(3S,4R)-1-(1H-pyrazol-5-yl)pyrrolidine-3,4-diamine
SMILESN[C@@H]1CN(c2ccn[nH]2)C[C@@H]1N
InChIInChI=1S/C7H13N5/c8-5-3-12(4-6(5)9)7-1-2-10-11-7/h1-2,5-6H,3-4,8-9H2,(H,10,11)/t5-,6+
InChIKeyXIKYERFOKGIQDE-OLQVQODUSA-N
MW167.22 g/mol
LogP-1.12
Rot. Bonds1

About (3S,4R)-1-(1H-pyrazol-5-yl)pyrrolidine-3,4-diamine

(3S,4R)-1-(1H-pyrazol-5-yl)pyrrolidine-3,4-diamine (PubChem CID 90426493) has the molecular formula C7H13N5 and a molecular weight of 167.22 g/mol. Its IUPAC name is (3S,4R)-1-(1H-pyrazol-5-yl)pyrrolidine-3,4-diamine.

Molecular Properties

Compound Name(3S,4R)-1-(1H-pyrazol-5-yl)pyrrolidine-3,4-diamine
PubChem CID90426493
Molecular FormulaC7H13N5
Molecular Weight167.22 g/mol
Exact Mass167.12
IUPAC Name(3S,4R)-1-(1H-pyrazol-5-yl)pyrrolidine-3,4-diamine
SMILESN[C@@H]1CN(c2ccn[nH]2)C[C@@H]1N
InChIInChI=1S/C7H13N5/c8-5-3-12(4-6(5)9)7-1-2-10-11-7/h1-2,5-6H,3-4,8-9H2,(H,10,11)/t5-,6+
InChIKeyXIKYERFOKGIQDE-OLQVQODUSA-N
XLogP-1.12
TPSA83.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.22
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1H-pyrazol-5-yl)pyrrolidine-3,4-diamine?
The IUPAC name of (3S,4R)-1-(1H-pyrazol-5-yl)pyrrolidine-3,4-diamine (CID 90426493) is (3S,4R)-1-(1H-pyrazol-5-yl)pyrrolidine-3,4-diamine.
What is the SMILES notation for (3S,4R)-1-(1H-pyrazol-5-yl)pyrrolidine-3,4-diamine?
The canonical SMILES for (3S,4R)-1-(1H-pyrazol-5-yl)pyrrolidine-3,4-diamine is N[C@@H]1CN(c2ccn[nH]2)C[C@@H]1N.
What is the InChIKey of (3S,4R)-1-(1H-pyrazol-5-yl)pyrrolidine-3,4-diamine?
The InChIKey is XIKYERFOKGIQDE-OLQVQODUSA-N. The full InChI is InChI=1S/C7H13N5/c8-5-3-12(4-6(5)9)7-1-2-10-11-7/h1-2,5-6H,3-4,8-9H2,(H,10,11)/t5-,6+.
What are the key properties of (3S,4R)-1-(1H-pyrazol-5-yl)pyrrolidine-3,4-diamine?
(3S,4R)-1-(1H-pyrazol-5-yl)pyrrolidine-3,4-diamine has a molecular weight of 167.22 g/mol, XLogP of -1.12, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1H-pyrazol-5-yl)pyrrolidine-3,4-diamine is sourced from PubChem (CID 90426493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).