(3-amino-4-chloro-1H-pyrazol-5-yl)-(3-piperidin-1-ylazetidin-1-yl)methanone

C12H18ClN5O — CID 91770784

IUPAC(3-amino-4-chloro-1H-pyrazol-5-yl)-(3-piperidin-1-ylazetidin-1-yl)methanone
SMILESNc1n[nH]c(C(=O)N2CC(N3CCCCC3)C2)c1Cl
InChIInChI=1S/C12H18ClN5O/c13-9-10(15-16-11(9)14)12(19)18-6-8(7-18)17-4-2-1-3-5-17/h8H,1-7H2,(H3,14,15,16)
InChIKeyBHCRLTGDQDAJED-UHFFFAOYSA-N
MW283.76 g/mol
LogP0.96
Rot. Bonds2

About (3-amino-4-chloro-1H-pyrazol-5-yl)-(3-piperidin-1-ylazetidin-1-yl)methanone

(3-amino-4-chloro-1H-pyrazol-5-yl)-(3-piperidin-1-ylazetidin-1-yl)methanone (PubChem CID 91770784) has the molecular formula C12H18ClN5O and a molecular weight of 283.76 g/mol. Its IUPAC name is (3-amino-4-chloro-1H-pyrazol-5-yl)-(3-piperidin-1-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-chloro-1H-pyrazol-5-yl)-(3-piperidin-1-ylazetidin-1-yl)methanone
PubChem CID91770784
Molecular FormulaC12H18ClN5O
Molecular Weight283.76 g/mol
Exact Mass283.12
IUPAC Name(3-amino-4-chloro-1H-pyrazol-5-yl)-(3-piperidin-1-ylazetidin-1-yl)methanone
SMILESNc1n[nH]c(C(=O)N2CC(N3CCCCC3)C2)c1Cl
InChIInChI=1S/C12H18ClN5O/c13-9-10(15-16-11(9)14)12(19)18-6-8(7-18)17-4-2-1-3-5-17/h8H,1-7H2,(H3,14,15,16)
InChIKeyBHCRLTGDQDAJED-UHFFFAOYSA-N
XLogP0.96
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-(3-piperidin-1-ylazetidin-1-yl)methanone?
The IUPAC name of (3-amino-4-chloro-1H-pyrazol-5-yl)-(3-piperidin-1-ylazetidin-1-yl)methanone (CID 91770784) is (3-amino-4-chloro-1H-pyrazol-5-yl)-(3-piperidin-1-ylazetidin-1-yl)methanone.
What is the SMILES notation for (3-amino-4-chloro-1H-pyrazol-5-yl)-(3-piperidin-1-ylazetidin-1-yl)methanone?
The canonical SMILES for (3-amino-4-chloro-1H-pyrazol-5-yl)-(3-piperidin-1-ylazetidin-1-yl)methanone is Nc1n[nH]c(C(=O)N2CC(N3CCCCC3)C2)c1Cl.
What is the InChIKey of (3-amino-4-chloro-1H-pyrazol-5-yl)-(3-piperidin-1-ylazetidin-1-yl)methanone?
The InChIKey is BHCRLTGDQDAJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O/c13-9-10(15-16-11(9)14)12(19)18-6-8(7-18)17-4-2-1-3-5-17/h8H,1-7H2,(H3,14,15,16).
What are the key properties of (3-amino-4-chloro-1H-pyrazol-5-yl)-(3-piperidin-1-ylazetidin-1-yl)methanone?
(3-amino-4-chloro-1H-pyrazol-5-yl)-(3-piperidin-1-ylazetidin-1-yl)methanone has a molecular weight of 283.76 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-chloro-1H-pyrazol-5-yl)-(3-piperidin-1-ylazetidin-1-yl)methanone is sourced from PubChem (CID 91770784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).