N-[(1R,2S)-2-fluorocyclopropyl]-5-(methylideneamino)-1H-pyrazole-4-carboxamide

C8H9FN4O — CID 137450558

IUPACN-[(1R,2S)-2-fluorocyclopropyl]-5-(methylideneamino)-1H-pyrazole-4-carboxamide
SMILESC=Nc1[nH]ncc1C(=O)N[C@@H]1C[C@@H]1F
InChIInChI=1S/C8H9FN4O/c1-10-7-4(3-11-13-7)8(14)12-6-2-5(6)9/h3,5-6H,1-2H2,(H,11,13)(H,12,14)/t5-,6+/m0/s1
InChIKeyVSDWEGHIQMPLLJ-NTSWFWBYSA-N
MW196.18 g/mol
LogP0.58
Rot. Bonds3

About N-[(1R,2S)-2-fluorocyclopropyl]-5-(methylideneamino)-1H-pyrazole-4-carboxamide

N-[(1R,2S)-2-fluorocyclopropyl]-5-(methylideneamino)-1H-pyrazole-4-carboxamide (PubChem CID 137450558) has the molecular formula C8H9FN4O and a molecular weight of 196.18 g/mol. Its IUPAC name is N-[(1R,2S)-2-fluorocyclopropyl]-5-(methylideneamino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-fluorocyclopropyl]-5-(methylideneamino)-1H-pyrazole-4-carboxamide
PubChem CID137450558
Molecular FormulaC8H9FN4O
Molecular Weight196.18 g/mol
Exact Mass196.08
IUPAC NameN-[(1R,2S)-2-fluorocyclopropyl]-5-(methylideneamino)-1H-pyrazole-4-carboxamide
SMILESC=Nc1[nH]ncc1C(=O)N[C@@H]1C[C@@H]1F
InChIInChI=1S/C8H9FN4O/c1-10-7-4(3-11-13-7)8(14)12-6-2-5(6)9/h3,5-6H,1-2H2,(H,11,13)(H,12,14)/t5-,6+/m0/s1
InChIKeyVSDWEGHIQMPLLJ-NTSWFWBYSA-N
XLogP0.58
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-fluorocyclopropyl]-5-(methylideneamino)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1R,2S)-2-fluorocyclopropyl]-5-(methylideneamino)-1H-pyrazole-4-carboxamide (CID 137450558) is N-[(1R,2S)-2-fluorocyclopropyl]-5-(methylideneamino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-fluorocyclopropyl]-5-(methylideneamino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-fluorocyclopropyl]-5-(methylideneamino)-1H-pyrazole-4-carboxamide is C=Nc1[nH]ncc1C(=O)N[C@@H]1C[C@@H]1F.
What is the InChIKey of N-[(1R,2S)-2-fluorocyclopropyl]-5-(methylideneamino)-1H-pyrazole-4-carboxamide?
The InChIKey is VSDWEGHIQMPLLJ-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H9FN4O/c1-10-7-4(3-11-13-7)8(14)12-6-2-5(6)9/h3,5-6H,1-2H2,(H,11,13)(H,12,14)/t5-,6+/m0/s1.
What are the key properties of N-[(1R,2S)-2-fluorocyclopropyl]-5-(methylideneamino)-1H-pyrazole-4-carboxamide?
N-[(1R,2S)-2-fluorocyclopropyl]-5-(methylideneamino)-1H-pyrazole-4-carboxamide has a molecular weight of 196.18 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-fluorocyclopropyl]-5-(methylideneamino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 137450558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).