4-chloro-1H-pyrazole-5-carbonitrile

C4H2ClN3 — CID 46398217

IUPAC4-chloro-1H-pyrazole-5-carbonitrile
SMILESN#Cc1[nH]ncc1Cl
InChIInChI=1S/C4H2ClN3/c5-3-2-7-8-4(3)1-6/h2H,(H,7,8)
InChIKeyDRLRMARVPKWWMT-UHFFFAOYSA-N
MW127.53 g/mol
LogP0.93
Rot. Bonds

About 4-chloro-1H-pyrazole-5-carbonitrile

4-chloro-1H-pyrazole-5-carbonitrile (PubChem CID 46398217) has the molecular formula C4H2ClN3 and a molecular weight of 127.53 g/mol. Its IUPAC name is 4-chloro-1H-pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-1H-pyrazole-5-carbonitrile
PubChem CID46398217
Molecular FormulaC4H2ClN3
Molecular Weight127.53 g/mol
Exact Mass126.99
IUPAC Name4-chloro-1H-pyrazole-5-carbonitrile
SMILESN#Cc1[nH]ncc1Cl
InChIInChI=1S/C4H2ClN3/c5-3-2-7-8-4(3)1-6/h2H,(H,7,8)
InChIKeyDRLRMARVPKWWMT-UHFFFAOYSA-N
XLogP0.93
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.53
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-5-methyl-1H-pyrazole
CID 204169
4-chloro-3-(trifluoromethyl)-1H-pyrazole
CID 7147387
4-iodo-1H-pyrazole-5-carbonitrile
CID 60136599
4-chloro-3-(difluoromethyl)-1H-pyrazole
CID 154779867
4-fluoro-1H-pyrazole-5-carbonitrile
CID 22288727
4-Chloro-3-(trifluoromethyl)pyrazol-1-amine
CID 162596675
Pyrazoledicarbonitrile
CID 15171149
4-chloro-5-(trichloromethyl)-1H-pyrazole
CID 18471444
4-chloro-5-(tribromomethyl)-1H-pyrazole
CID 18471496
4-chloro-3-methyl-1H-pyrazole hydrochloride
CID 57447000
4-chloro-5-(chloromethyl)-1H-pyrazole
CID 70568186
5-(chloromethyl)-1H-pyrazole-4-carbonitrile
CID 70570335

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1H-pyrazole-5-carbonitrile?
The IUPAC name of 4-chloro-1H-pyrazole-5-carbonitrile (CID 46398217) is 4-chloro-1H-pyrazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-1H-pyrazole-5-carbonitrile?
The canonical SMILES for 4-chloro-1H-pyrazole-5-carbonitrile is N#Cc1[nH]ncc1Cl.
What is the InChIKey of 4-chloro-1H-pyrazole-5-carbonitrile?
The InChIKey is DRLRMARVPKWWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClN3/c5-3-2-7-8-4(3)1-6/h2H,(H,7,8).
What are the key properties of 4-chloro-1H-pyrazole-5-carbonitrile?
4-chloro-1H-pyrazole-5-carbonitrile has a molecular weight of 127.53 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1H-pyrazole-5-carbonitrile is sourced from PubChem (CID 46398217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).